3-cyclohexyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 713411
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)CNC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C21H26N4O2/c26-19-7-4-12-25(19)17-10-8-15(9-11-17)13-22-21(27)18-14-23-24-20(18)16-5-2-1-3-6-16/h8-11,14,16H,1-7,12-13H2,(H,22,27)(H,23,24)
• InChIKey: UKLMPGKNTNCSTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.3135
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6497533
• LogD (pH = 7.4): 2.649344
• Log P: 2.649871
• 摩尔折射率: 105.001 cm^3
• 极化性: 39.48529 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: 3.16
• LOG S: -4.57
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5