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

• ChemBase编号: 484378
• 分子式: C16H17N5O2S2
• 平均质量: 375.46848
• 单一同位素质量: 375.08236681
• SMILES: n1(nc(nc1CNS(=O)(=O)c1sccc1)C1CC1)c1c(cncc1)C
• Canonical SMILES: Cc1cnccc1n1nc(nc1CNS(=O)(=O)c1cccs1)C1CC1
• InChI: InChI=1S/C16H17N5O2S2/c1-11-9-17-7-6-13(11)21-14(19-16(20-21)12-4-5-12)10-18-25(22,23)15-3-2-8-24-15/h2-3,6-9,12,18H,4-5,10H2,1H3
• InChIKey: GJLCCKBOWMRZPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.815286
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3635311
• LogD (pH = 7.4): 1.9109683
• Log P: 2.121661
• 摩尔折射率: 95.7616 cm^3
• 极化性: 37.543236 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: 2.21
• LOG S: -3.83
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5