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

• ChemBase编号: 679005
• 分子式: C13H21F3N4S
• 平均质量: 322.3928496
• 单一同位素质量: 322.14390235
• SMILES: n1(c(nc(n1)CCSC)C1CCNCCC1)CC(F)(F)F
• Canonical SMILES: CSCCc1nc(n(n1)CC(F)(F)F)C1CCNCCC1
• InChI: InChI=1S/C13H21F3N4S/c1-21-8-5-11-18-12(10-3-2-6-17-7-4-10)20(19-11)9-13(14,15)16/h10,17H,2-9H2,1H3
• InChIKey: VPIKCOPPAXFOQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6040504
• LogD (pH = 7.4): -0.011943024
• Log P: 2.7488027
• 摩尔折射率: 90.7645 cm^3
• 极化性: 29.436365 Å^3
• 极化表面积: 42.74 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.63
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6