4-[1-(4-methoxyphenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]azepane

• ChemBase编号: 787006
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: n1(c(nc(n1)CCSC)C1CCNCCC1)c1ccc(cc1)OC
• Canonical SMILES: CSCCc1nc(n(n1)c1ccc(cc1)OC)C1CCNCCC1
• InChI: InChI=1S/C18H26N4OS/c1-23-16-7-5-15(6-8-16)22-18(14-4-3-11-19-12-9-14)20-17(21-22)10-13-24-2/h5-8,14,19H,3-4,9-13H2,1-2H3
• InChIKey: OGYSRQDEDKYMRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.095249064
• LogD (pH = 7.4): 0.5049783
• Log P: 3.257084
• 摩尔折射率: 101.2359 cm^3
• 极化性: 39.313065 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.49
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6