N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 411798
• 分子式: C17H21N9O
• 平均质量: 367.40834
• 单一同位素质量: 367.18690634
• SMILES: n1(c(nnn1)CNC(=O)c1nnn(c1)[C@H]1CC[C@@H](N)CC1)c1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C17H21N9O/c18-12-6-8-13(9-7-12)25-11-15(20-23-25)17(27)19-10-16-21-22-24-26(16)14-4-2-1-3-5-14/h1-5,11-13H,6-10,18H2,(H,19,27)/t12-,13+
• InChIKey: DJJUKELGPNQAEH-BETUJISGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.490592
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.406703
• LogD (pH = 7.4): -2.1172247
• Log P: 0.40393516
• 摩尔折射率: 112.1372 cm^3
• 极化性: 37.670723 Å^3
• 极化表面积: 129.43 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: 2
• Log P: -0.01
• LOG S: -3.18
• 极化表面积: 129.43 Å^2
• 可自由旋转的化学键: 5