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

• ChemBase编号: 534435
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)c2cc(ccc2)C)CC1)C(=O)NC1CC1
• Canonical SMILES: Cc1cccc(c1)C(=O)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C20H25N5O2/c1-13-3-2-4-14(11-13)19(26)21-16-7-9-17(10-8-16)25-12-18(23-24-25)20(27)22-15-5-6-15/h2-4,11-12,15-17H,5-10H2,1H3,(H,21,26)(H,22,27)/t16-,17+
• InChIKey: XRSLIDKZBRZSBD-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.836093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4380734
• LogD (pH = 7.4): 2.4380598
• Log P: 2.4380739
• 摩尔折射率: 113.6294 cm^3
• 极化性: 38.357643 Å^3
• 极化表面积: 88.91 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: 5
• 质子供体: 2
• Log P: 1.13
• LOG S: -5.94
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5