4-[3-(pyridin-4-yl)-5-(pyrrolidin-3-yl)-1H-1,2,4-triazol-1-yl]benzene-1-sulfonamide

• ChemBase编号: 529200
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: n1c(n(nc1c1ccncc1)c1ccc(S(=O)(=O)N)cc1)C1CNCC1
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)n1nc(nc1C1CNCC1)c1ccncc1
• InChI: InChI=1S/C17H18N6O2S/c18-26(24,25)15-3-1-14(2-4-15)23-17(13-7-10-20-11-13)21-16(22-23)12-5-8-19-9-6-12/h1-6,8-9,13,20H,7,10-11H2,(H2,18,24,25)
• InChIKey: PEGAGCYBILGMJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(pyridin-4-yl)-5-(pyrrolidin-3-yl)-1H-1,2,4-triazol-1-yl]benzene-1-sulfonamide
• IUPAC传统名: 4-[3-(pyridin-4-yl)-5-(pyrrolidin-3-yl)-1,2,4-triazol-1-yl]benzenesulfonamide
• 别名: 4-(3-pyridin-4-yl-5-pyrrolidin-3-yl-1H-1,2,4-triazol-1-yl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.896071
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.292855
• LogD (pH = 7.4): -1.8263904
• Log P: 0.54455096
• 摩尔折射率: 109.1232 cm^3
• 极化性: 39.2608 Å^3
• 极化表面积: 115.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.68
• LOG S: -1.47
• 极化表面积: 115.79 Å^2
• 可自由旋转的化学键: 4