N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 694906
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCCc1nc(c[nH]1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCc1[nH]cc(n1)C
• InChI: InChI=1S/C15H23N7O/c1-10-8-18-14(19-10)6-7-17-15(23)13-9-22(21-20-13)12-4-2-11(16)3-5-12/h8-9,11-12H,2-7,16H2,1H3,(H,17,23)(H,18,19)/t11-,12+
• InChIKey: NIBACSGVQVEREJ-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.741506
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.050596
• LogD (pH = 7.4): -2.9454803
• Log P: -0.3378557
• 摩尔折射率: 97.448 cm^3
• 极化性: 32.766087 Å^3
• 极化表面积: 114.51 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: 3
• Log P: -1.16
• LOG S: -1.83
• 极化表面积: 114.51 Å^2
• 可自由旋转的化学键: 5