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

• ChemBase编号: 320103
• 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)c2ccc(cc2)C)CC1)C(=O)NC1CC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C20H25N5O2/c1-13-2-4-14(5-3-13)19(26)21-16-8-10-17(11-9-16)25-12-18(23-24-25)20(27)22-15-6-7-15/h2-5,12,15-17H,6-11H2,1H3,(H,21,26)(H,22,27)/t16-,17+
• InChIKey: MXDGNUHPFSOOEI-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 1.13
• LOG S: -5.72
• 极化表面积: 88.91 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.836154
• 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: 38.357582 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5