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

• ChemBase编号: 665134
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(C(=O)N[C@@H]2CC[C@@H](n3cnnc3)CC2)cc(sc1)C(C)C
• Canonical SMILES: O=C(c1csc(c1)C(C)C)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C16H22N4OS/c1-11(2)15-7-12(8-22-15)16(21)19-13-3-5-14(6-4-13)20-9-17-18-10-20/h7-11,13-14H,3-6H2,1-2H3,(H,19,21)/t13-,14-
• InChIKey: ZHWQKXIVRNYGCK-HDJSIYSDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.196397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2543197
• LogD (pH = 7.4): 2.2545786
• Log P: 2.254582
• 摩尔折射率: 89.7389 cm^3
• 极化性: 33.064888 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.38
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4