4,5-dimethyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-2-(1H-1,2,3,4-tetrazol-1-yl)thiophene-3-carboxamide

• ChemBase编号: 385778
• 分子式: C16H20N8OS
• 平均质量: 372.448
• 单一同位素质量: 372.1480783
• SMILES: c1(c(C(=O)N[C@H]2CC[C@H](n3cnnc3)CC2)c(c(s1)C)C)n1nnnc1
• Canonical SMILES: O=C(c1c(C)c(sc1n1cnnn1)C)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C16H20N8OS/c1-10-11(2)26-16(24-9-19-21-22-24)14(10)15(25)20-12-3-5-13(6-4-12)23-7-17-18-8-23/h7-9,12-13H,3-6H2,1-2H3,(H,20,25)/t12-,13-
• InChIKey: ZLZNXXOBWCTTBM-JOCQHMNTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.569498
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2395737
• LogD (pH = 7.4): 1.2398326
• Log P: 1.2398359
• 摩尔折射率: 101.8793 cm^3
• 极化性: 35.918736 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: 0.63
• LOG S: -2.45
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 4