N-(2-methylpropyl)-1-[1-(quinoline-8-sulfonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 742732
• 分子式: C21H26N6O3S
• 平均质量: 442.53454
• 单一同位素质量: 442.17870972
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)N1CCC(n2nnc(c2)C(=O)NCC(C)C)CC1
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)S(=O)(=O)c1cccc2c1nccc2)C
• InChI: InChI=1S/C21H26N6O3S/c1-15(2)13-23-21(28)18-14-27(25-24-18)17-8-11-26(12-9-17)31(29,30)19-7-3-5-16-6-4-10-22-20(16)19/h3-7,10,14-15,17H,8-9,11-13H2,1-2H3,(H,23,28)
• InChIKey: WZCNIIZZAWDEFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-1-[1-(quinoline-8-sulfonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-1-[1-(quinoline-8-sulfonyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-isobutyl-1-[1-(8-quinolinylsulfonyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7219925
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7456157
• LogD (pH = 7.4): 1.7456015
• Log P: 1.7456199
• 摩尔折射率: 128.0593 cm^3
• 极化性: 46.453114 Å^3
• 极化表面积: 110.08 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: 1
• Log P: 2.97
• LOG S: -4.77
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 4