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

• ChemBase编号: 313266
• 分子式: C24H27N5O3S
• 平均质量: 465.56788
• 单一同位素质量: 465.18346075
• SMILES: S(=O)(=O)(N[C@H]1CC[C@@H](n2nnc(c2)C(=O)NC2CC2)CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(cc1)c1ccccc1)NC1CC1
• InChI: InChI=1S/C24H27N5O3S/c30-24(25-19-8-9-19)23-16-29(28-26-23)21-12-10-20(11-13-21)27-33(31,32)22-14-6-18(7-15-22)17-4-2-1-3-5-17/h1-7,14-16,19-21,27H,8-13H2,(H,25,30)/t20-,21+
• InChIKey: YGLLDJVFDUPLMX-OYRHEFFESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.170225
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.32726
• LogD (pH = 7.4): 3.3266158
• Log P: 3.3272684
• 摩尔折射率: 136.8039 cm^3
• 极化性: 49.95099 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: 4.18
• LOG S: -6.02
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 6