N-cyclopropyl-1-[(1s,4s)-4-(quinoline-8-sulfonamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 865167
• 分子式: C21H24N6O3S
• 平均质量: 440.51866
• 单一同位素质量: 440.16305966
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)N[C@H]1CC[C@@H](n2nnc(c2)C(=O)NC2CC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1cccc2c1nccc2)NC1CC1
• InChI: InChI=1S/C21H24N6O3S/c28-21(23-15-6-7-15)18-13-27(26-24-18)17-10-8-16(9-11-17)25-31(29,30)19-5-1-3-14-4-2-12-22-20(14)19/h1-5,12-13,15-17,25H,6-11H2,(H,23,28)/t16-,17+
• InChIKey: XHIFNJZLQQFYJB-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[(1s,4s)-4-(quinoline-8-sulfonamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[(1s,4s)-4-(quinoline-8-sulfonamido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-{cis-4-[(8-quinolinylsulfonyl)amino]cyclohexyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.507406
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8376558
• LogD (pH = 7.4): 1.8347058
• Log P: 1.8376976
• 摩尔折射率: 125.589 cm^3
• 极化性: 45.653503 Å^3
• 极化表面积: 118.87 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: 8
• 质子供体: 2
• Log P: 2.98
• LOG S: -5.05
• 极化表面积: 118.87 Å^2
• 可自由旋转的化学键: 5