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

• ChemBase编号: 319765
• 分子式: C21H26N6O3S
• 平均质量: 442.53454
• 单一同位素质量: 442.17870972
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)N[C@@H]1CC[C@H](n2nnc(c2)C(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1cccc2c1nccc2)C
• InChI: InChI=1S/C21H26N6O3S/c1-14(2)23-21(28)18-13-27(26-24-18)17-10-8-16(9-11-17)25-31(29,30)19-7-3-5-15-6-4-12-22-20(15)19/h3-7,12-14,16-17,25H,8-11H2,1-2H3,(H,23,28)/t16-,17+
• InChIKey: JRYOXMZDEQVTGH-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.50744
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1454742
• LogD (pH = 7.4): 2.1425245
• Log P: 2.1455162
• 摩尔折射率: 127.5452 cm^3
• 极化性: 46.374847 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: 3.47
• LOG S: -5.35
• 极化表面积: 118.87 Å^2
• 可自由旋转的化学键: 4