1-cyclopentyl-5-oxo-N-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 364449
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CNC(=O)C1CN(C(=O)C1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCc1nc2c(n1C(C)C)cccc2
• InChI: InChI=1S/C21H28N4O2/c1-14(2)25-18-10-6-5-9-17(18)23-19(25)12-22-21(27)15-11-20(26)24(13-15)16-7-3-4-8-16/h5-6,9-10,14-16H,3-4,7-8,11-13H2,1-2H3,(H,22,27)
• InChIKey: LPAJHUWPHBNGGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-oxo-N-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(1-isopropyl-1,3-benzodiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[(1-isopropyl-1H-benzimidazol-2-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.706849
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7901438
• LogD (pH = 7.4): 1.873921
• Log P: 1.8751109
• 摩尔折射率: 103.2868 cm^3
• 极化性: 41.301373 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 2.46
• LOG S: -3.99
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5