N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 780661
• 分子式: C17H21N9O
• 平均质量: 367.40834
• 单一同位素质量: 367.18690634
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1nc(n[nH]1)c1ccncc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C17H21N9O/c18-12-1-3-13(4-2-12)26-10-14(22-25-26)17(27)20-9-15-21-16(24-23-15)11-5-7-19-8-6-11/h5-8,10,12-13H,1-4,9,18H2,(H,20,27)(H,21,23,24)/t12-,13+
• InChIKey: XZQXEOBCTIJNIS-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7625275
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.995829
• LogD (pH = 7.4): -1.9816536
• Log P: -1.5088353
• 摩尔折射率: 121.318 cm^3
• 极化性: 37.646427 Å^3
• 极化表面积: 140.29 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: 7
• 质子供体: 3
• Log P: -0.96
• LOG S: -2.37
• 极化表面积: 140.29 Å^2
• 可自由旋转的化学键: 5