N-{[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}thiophene-2-sulfonamide

• ChemBase编号: 391928
• 分子式: C15H17N5O2S2
• 平均质量: 363.45778
• 单一同位素质量: 363.08236681
• SMILES: n1(c(nc(n1)C(C)C)CNS(=O)(=O)c1sccc1)c1ncccc1
• Canonical SMILES: CC(c1nn(c(n1)CNS(=O)(=O)c1cccs1)c1ccccn1)C
• InChI: InChI=1S/C15H17N5O2S2/c1-11(2)15-18-13(20(19-15)12-6-3-4-8-16-12)10-17-24(21,22)14-7-5-9-23-14/h3-9,11,17H,10H2,1-2H3
• InChIKey: NTTORCBCCOKAES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[5-isopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}thiophene-2-sulfonamide
• 别名: N-[(3-isopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]thiophene-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.775688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9518974
• LogD (pH = 7.4): 2.9358037
• Log P: 2.9521427
• 摩尔折射率: 92.8361 cm^3
• 极化性: 35.86233 Å^3
• 极化表面积: 89.77 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: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.72
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5