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

• ChemBase编号: 846103
• 分子式: C17H25N5S2
• 平均质量: 363.5439
• 单一同位素质量: 363.15513783
• SMILES: c1(n(nc(n1)CCSC)C1CCN(CC1)C)CSc1ccncc1
• Canonical SMILES: CSCCc1nn(c(n1)CSc1ccncc1)C1CCN(CC1)C
• InChI: InChI=1S/C17H25N5S2/c1-21-10-5-14(6-11-21)22-17(19-16(20-22)7-12-23-2)13-24-15-3-8-18-9-4-15/h3-4,8-9,14H,5-7,10-13H2,1-2H3
• InChIKey: IXRHKRBRFBWWEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9464467
• LogD (pH = 7.4): 0.92086416
• Log P: 2.1631405
• 摩尔折射率: 115.9814 cm^3
• 极化性: 40.10623 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.38
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7