N-(propan-2-yl)-1-[(1s,4s)-4-(4-methoxybenzenesulfonamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 496237
• 分子式: C19H27N5O4S
• 平均质量: 421.51378
• 单一同位素质量: 421.17837537
• SMILES: S(=O)(=O)(N[C@H]1CC[C@@H](n2nnc(c2)C(=O)NC(C)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C19H27N5O4S/c1-13(2)20-19(25)18-12-24(23-21-18)15-6-4-14(5-7-15)22-29(26,27)17-10-8-16(28-3)9-11-17/h8-15,22H,4-7H2,1-3H3,(H,20,25)/t14-,15+
• InChIKey: DBZCEUKAISZABB-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-1-[(1s,4s)-4-(4-methoxybenzenesulfonamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-[(1s,4s)-4-(4-methoxybenzenesulfonamido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: N-isopropyl-1-(cis-4-{[(4-methoxyphenyl)sulfonyl]amino}cyclohexyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.426373
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8301855
• LogD (pH = 7.4): 1.8298283
• Log P: 1.8301902
• 摩尔折射率: 120.0871 cm^3
• 极化性: 42.33704 Å^3
• 极化表面积: 115.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.45
• LOG S: -4.04
• 极化表面积: 115.21 Å^2
• 可自由旋转的化学键: 4