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

• ChemBase编号: 747091
• 分子式: C24H29N5O3S
• 平均质量: 467.58376
• 单一同位素质量: 467.19911081
• SMILES: S(=O)(=O)(N[C@@H]1CC[C@H](n2nnc(c2)C(=O)NC(C)C)CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CC(NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C24H29N5O3S/c1-17(2)25-24(30)23-16-29(28-26-23)21-12-10-20(11-13-21)27-33(31,32)22-14-8-19(9-15-22)18-6-4-3-5-7-18/h3-9,14-17,20-21,27H,10-13H2,1-2H3,(H,25,30)/t20-,21+
• InChIKey: IVLMAWUQUDHOGI-OYRHEFFESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.170376
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6350784
• LogD (pH = 7.4): 3.6344345
• Log P: 3.6350868
• 摩尔折射率: 138.7601 cm^3
• 极化性: 50.677338 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: 4.66
• LOG S: -6.39
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 5