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4-[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
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ChemBase ID:
340191
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Molecular Formular:
C22H27N5O
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Molecular Mass:
377.48268
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Monoisotopic Mass:
377.22156051
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SMILES and InChIs
SMILES:
c1(c2nc(C3CN(C(=O)C3)Cc3ccc(cc3)C)[nH]c2)c(nn(c1C)CC)C
Canonical SMILES:
CCn1nc(c(c1C)c1c[nH]c(n1)C1CN(C(=O)C1)Cc1ccc(cc1)C)C
InChI:
InChI=1S/C22H27N5O/c1-5-27-16(4)21(15(3)25-27)19-11-23-22(24-19)18-10-20(28)26(13-18)12-17-8-6-14(2)7-9-17/h6-9,11,18H,5,10,12-13H2,1-4H3,(H,23,24)
InChIKey:
XIWDENMWSVWKLZ-UHFFFAOYSA-N
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Cite this record
CBID:340191 http://www.chembase.cn/molecule-340191.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
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IUPAC Traditional name
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4-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-imidazol-2-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
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Synonyms
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4-[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]-1-(4-methylbenzyl)pyrrolidin-2-one
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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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12.480504
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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2.411895
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LogD (pH = 7.4)
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2.6072645
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Log P
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2.6104746
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Molar Refractivity
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121.8615 cm3
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Polarizability
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43.085213 Å3
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Polar Surface Area
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66.81 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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1.57
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LOG S
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-3.3
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Polar Surface Area
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66.81 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent