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1-cyclopentyl-4-[4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-2-one
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ChemBase ID:
341021
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Molecular Formular:
C23H27N5O
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Molecular Mass:
389.49338
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Monoisotopic Mass:
389.22156051
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SMILES and InChIs
SMILES:
c1(c(n(nc1C)c1ccccc1)C)c1nc(C2CN(C(=O)C2)C2CCCC2)[nH]c1
Canonical SMILES:
O=C1CC(CN1C1CCCC1)c1[nH]cc(n1)c1c(C)nn(c1C)c1ccccc1
InChI:
InChI=1S/C23H27N5O/c1-15-22(16(2)28(26-15)19-10-4-3-5-11-19)20-13-24-23(25-20)17-12-21(29)27(14-17)18-8-6-7-9-18/h3-5,10-11,13,17-18H,6-9,12,14H2,1-2H3,(H,24,25)
InChIKey:
SRZOGQCMRVPTAW-UHFFFAOYSA-N
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Cite this record
CBID:341021 http://www.chembase.cn/molecule-341021.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-cyclopentyl-4-[4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-2-one
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IUPAC Traditional name
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1-cyclopentyl-4-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-2-one
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Synonyms
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1-cyclopentyl-4-[4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]-2-pyrrolidinone
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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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12.460173
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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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2.8308814
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LogD (pH = 7.4)
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3.0252397
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Log P
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3.0284326
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Molar Refractivity
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113.3306 cm3
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Polarizability
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45.047104 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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4
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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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2.1
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LOG S
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-5.51
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Polar Surface Area
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66.81 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent