1-cyclopentyl-N-methyl-5-oxo-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 437196
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)CC(C(=O)N(Cc2c(n3nccc3)cccc2)C)C1)C1CCCC1
• Canonical SMILES: O=C(N(Cc1ccccc1n1cccn1)C)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C21H26N4O2/c1-23(14-16-7-2-5-10-19(16)25-12-6-11-22-25)21(27)17-13-20(26)24(15-17)18-8-3-4-9-18/h2,5-7,10-12,17-18H,3-4,8-9,13-15H2,1H3
• InChIKey: GFHPAGQLFLGSAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-methyl-5-oxo-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-methyl-5-oxo-N-{[2-(pyrazol-1-yl)phenyl]methyl}pyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-methyl-5-oxo-N-[2-(1H-pyrazol-1-yl)benzyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8280648
• LogD (pH = 7.4): 1.8281211
• Log P: 1.8281218
• 摩尔折射率: 104.2436 cm^3
• 极化性: 40.459152 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.65
• LOG S: -3.28
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5