4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]benzamide

• ChemBase编号: 464585
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: n1c(nnn1C)c1ccc(C(=O)N[C@@H]2CC[C@@H](n3cnnc3)CC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C17H20N8O/c1-24-22-16(21-23-24)12-2-4-13(5-3-12)17(26)20-14-6-8-15(9-7-14)25-10-18-19-11-25/h2-5,10-11,14-15H,6-9H2,1H3,(H,20,26)/t14-,15-
• InChIKey: SPVCFBWVZUTEGK-SHTZXODSSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]benzamide
• IUPAC传统名: 4-(2-methyl-1,2,3,4-tetrazol-5-yl)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]benzamide
• 别名: 4-(2-methyl-2H-tetrazol-5-yl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.35207
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9792757
• LogD (pH = 7.4): 0.9795343
• Log P: 0.9795377
• 摩尔折射率: 121.1594 cm^3
• 极化性: 36.05934 Å^3
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.35
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 4