4-{1-benzyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 780431
• 分子式: C19H19N7S
• 平均质量: 377.46606
• 单一同位素质量: 377.14226464
• SMILES: n1(c(nc(n1)CCSC)c1cc(n2cnnc2)ncc1)Cc1ccccc1
• Canonical SMILES: CSCCc1nn(c(n1)c1ccnc(c1)n1cnnc1)Cc1ccccc1
• InChI: InChI=1S/C19H19N7S/c1-27-10-8-17-23-19(26(24-17)12-15-5-3-2-4-6-15)16-7-9-20-18(11-16)25-13-21-22-14-25/h2-7,9,11,13-14H,8,10,12H2,1H3
• InChIKey: KDPOANBVEZKEAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-benzyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 4-{2-benzyl-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl}-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 4-{1-benzyl-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}-2-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9158988
• LogD (pH = 7.4): 2.9167314
• Log P: 2.916742
• 摩尔折射率: 141.8765 cm^3
• 极化性: 41.020927 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.93
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 7