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5-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
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ChemBase ID:
370519
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Molecular Formular:
C25H34FN5O3
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Molecular Mass:
471.5675632
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Monoisotopic Mass:
471.26456819
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SMILES and InChIs
SMILES:
N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2c(nn(c2)CC)C)CC1)CCOC
Canonical SMILES:
COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1cn(nc1C)CC
InChI:
InChI=1S/C25H34FN5O3/c1-4-30-17-20(18(2)28-30)16-29-10-8-21(9-11-29)25(15-19-6-5-7-22(26)14-19)23(32)31(12-13-34-3)24(33)27-25/h5-7,14,17,21H,4,8-13,15-16H2,1-3H3,(H,27,33)
InChIKey:
OHKJCTXLAAUPFB-UHFFFAOYSA-N
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Cite this record
CBID:370519 http://www.chembase.cn/molecule-370519.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
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IUPAC Traditional name
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5-{1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl}-5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
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Synonyms
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5-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-5-(3-fluorobenzyl)-3-(2-methoxyethyl)-2,4-imidazolidinedione
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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10.74641
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-0.33292508
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LogD (pH = 7.4)
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1.4410338
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Log P
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2.2981486
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Molar Refractivity
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139.4055 cm3
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Polarizability
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48.907818 Å3
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Polar Surface Area
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79.7 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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1
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Log P
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1.36
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LOG S
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-4.46
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Polar Surface Area
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79.7 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent