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3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}propanamide
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ChemBase ID:
322498
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Molecular Formular:
C27H31FN4O3
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Molecular Mass:
478.5584432
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Monoisotopic Mass:
478.23801909
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SMILES and InChIs
SMILES:
n1(ncc(c1)CN(C(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC)C)c1c(C)cccc1
Canonical SMILES:
COc1cc(ccc1F)CC1(CCC(=O)N(Cc2cnn(c2)c2ccccc2C)C)CCC(=O)N1
InChI:
InChI=1S/C27H31FN4O3/c1-19-6-4-5-7-23(19)32-18-21(16-29-32)17-31(2)26(34)11-13-27(12-10-25(33)30-27)15-20-8-9-22(28)24(14-20)35-3/h4-9,14,16,18H,10-13,15,17H2,1-3H3,(H,30,33)
InChIKey:
BGBFEMMAGSWOGU-UHFFFAOYSA-N
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Cite this record
CBID:322498 http://www.chembase.cn/molecule-322498.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}propanamide
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IUPAC Traditional name
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3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}propanamide
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Synonyms
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3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}propanamide
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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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13.40052
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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3.36984
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LogD (pH = 7.4)
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3.3698704
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Log P
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3.3698711
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Molar Refractivity
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133.035 cm3
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Polarizability
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51.038902 Å3
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Polar Surface Area
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76.46 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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5
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H Donor
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1
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Log P
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3.29
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LOG S
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-5.05
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Polar Surface Area
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76.46 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent