N-cyclopropyl-1-[(1s,4s)-4-(2,4-difluorobenzenesulfonamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 645191
• 分子式: C18H21F2N5O3S
• 平均质量: 425.4528464
• 单一同位素质量: 425.133317
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)F)N[C@@H]1CC[C@H](n2nnc(c2)C(=O)NC2CC2)CC1
• Canonical SMILES: Fc1ccc(c(c1)F)S(=O)(=O)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C18H21F2N5O3S/c19-11-1-8-17(15(20)9-11)29(27,28)23-13-4-6-14(7-5-13)25-10-16(22-24-25)18(26)21-12-2-3-12/h1,8-10,12-14,23H,2-7H2,(H,21,26)/t13-,14+
• InChIKey: ZCYVUNRBEZZEAH-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[(1s,4s)-4-(2,4-difluorobenzenesulfonamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[(1s,4s)-4-(2,4-difluorobenzenesulfonamido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-(cis-4-{[(2,4-difluorophenyl)sulfonyl]amino}cyclohexyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.269221
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9647927
• LogD (pH = 7.4): 1.9170381
• Log P: 1.9654468
• 摩尔折射率: 112.1005 cm^3
• 极化性: 38.61465 Å^3
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.37
• LOG S: -5.48
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 5