N-{4-[1-(2-hydroxyethyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]phenyl}ethane-1-sulfonamide

• ChemBase编号: 563189
• 分子式: C15H22N4O3S2
• 平均质量: 370.49018
• 单一同位素质量: 370.11333258
• SMILES: c1(nc(nn1CCO)CCSC)c1ccc(NS(=O)(=O)CC)cc1
• Canonical SMILES: OCCn1nc(nc1c1ccc(cc1)NS(=O)(=O)CC)CCSC
• InChI: InChI=1S/C15H22N4O3S2/c1-3-24(21,22)18-13-6-4-12(5-7-13)15-16-14(8-11-23-2)17-19(15)9-10-20/h4-7,18,20H,3,8-11H2,1-2H3
• InChIKey: HYUNWNHDSBTSRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[1-(2-hydroxyethyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]phenyl}ethane-1-sulfonamide
• IUPAC传统名: N-{4-[2-(2-hydroxyethyl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]phenyl}ethanesulfonamide
• 别名: N-(4-{1-(2-hydroxyethyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}phenyl)ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.449879
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5441481
• LogD (pH = 7.4): 1.5407423
• Log P: 1.5442644
• 摩尔折射率: 118.7906 cm^3
• 极化性: 38.26057 Å^3
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.4
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 8