N-(2-methylpropyl)-1-[(1s,4s)-4-(thiophene-2-sulfonamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 694252
• 分子式: C17H25N5O3S2
• 平均质量: 411.5421
• 单一同位素质量: 411.13988169
• SMILES: S(=O)(=O)(c1sccc1)N[C@H]1CC[C@@H](n2nnc(c2)C(=O)NCC(C)C)CC1
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C17H25N5O3S2/c1-12(2)10-18-17(23)15-11-22(21-19-15)14-7-5-13(6-8-14)20-27(24,25)16-4-3-9-26-16/h3-4,9,11-14,20H,5-8,10H2,1-2H3,(H,18,23)/t13-,14+
• InChIKey: PTYZHIDMTHSYAU-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-1-[(1s,4s)-4-(thiophene-2-sulfonamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-1-[(1s,4s)-4-(thiophene-2-sulfonamido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: N-isobutyl-1-{cis-4-[(2-thienylsulfonyl)amino]cyclohexyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.788798
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4050217
• LogD (pH = 7.4): 2.3898487
• Log P: 2.4052196
• 摩尔折射率: 114.4664 cm^3
• 极化性: 40.382156 Å^3
• 极化表面积: 105.98 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: 7
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.5
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 5