N-cyclopropyl-1-[(1s,4s)-4-(3-cyclopentylpropanamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 551214
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)CCC2CCCC2)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC1CC1)CCC1CCCC1
• InChI: InChI=1S/C20H31N5O2/c26-19(12-5-14-3-1-2-4-14)21-15-8-10-17(11-9-15)25-13-18(23-24-25)20(27)22-16-6-7-16/h13-17H,1-12H2,(H,21,26)(H,22,27)/t15-,17+
• InChIKey: RMNQIMVWQPLJIA-WOVMCDHWSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[(1s,4s)-4-(3-cyclopentylpropanamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[(1s,4s)-4-(3-cyclopentylpropanamido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-{cis-4-[(3-cyclopentylpropanoyl)amino]cyclohexyl}-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.836149
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3725812
• LogD (pH = 7.4): 2.3725677
• Log P: 2.3725817
• 摩尔折射率: 113.695 cm^3
• 极化性: 39.38449 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.31
• LOG S: -5.66
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7