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

• ChemBase编号: 378062
• 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)N(CC)CC)CC1
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1cccs1)CC
• InChI: InChI=1S/C17H25N5O3S2/c1-3-21(4-2)17(23)15-12-22(20-18-15)14-9-7-13(8-10-14)19-27(24,25)16-6-5-11-26-16/h5-6,11-14,19H,3-4,7-10H2,1-2H3/t13-,14+
• InChIKey: ZBSGPBXKKGIKKT-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.0982084
• 摩尔折射率: 115.1161 cm^3
• 极化性: 40.382046 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.789305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0980105
• LogD (pH = 7.4): 2.082856

Provided by Chembridge

• Log P: 2.65
• LOG S: -4.16
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 1