N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 509979
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1c(CN2C(=O)CCC2)cccc1
• Canonical SMILES: O=C1CCCN1Cc1ccccc1CNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H22N4O2/c24-17-9-4-10-23(17)12-14-6-2-1-5-13(14)11-20-19(25)18-15-7-3-8-16(15)21-22-18/h1-2,5-6H,3-4,7-12H2,(H,20,25)(H,21,22)
• InChIKey: MBJZCWDDPUPXNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-{2-[(2-oxopyrrolidin-1-yl)methyl]benzyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.024032
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6291387
• LogD (pH = 7.4): 1.6291418
• Log P: 1.6291429
• 摩尔折射率: 96.583 cm^3
• 极化性: 35.746834 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.38
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5