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

• ChemBase编号: 466804
• 分子式: C18H25FN4S
• 平均质量: 348.4813032
• 单一同位素质量: 348.17839604
• SMILES: n1(c(nc(n1)CCSC)C1CCNCCC1)Cc1ccc(F)cc1
• Canonical SMILES: CSCCc1nc(n(n1)Cc1ccc(cc1)F)C1CCNCCC1
• InChI: InChI=1S/C18H25FN4S/c1-24-12-9-17-21-18(15-3-2-10-20-11-8-15)23(22-17)13-14-4-6-16(19)7-5-14/h4-7,15,20H,2-3,8-13H2,1H3
• InChIKey: ZRZAFWASJMPQSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-fluorophenyl)methyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}azepane
• IUPAC传统名: 4-{2-[(4-fluorophenyl)methyl]-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl}azepane
• 别名: 4-{1-(4-fluorobenzyl)-3-[2-(methylthio)ethyl]-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): 0.32147884
• LogD (pH = 7.4): 0.9124728
• Log P: 3.674404
• 摩尔折射率: 110.1434 cm^3
• 极化性: 37.53341 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: 2.97
• LOG S: -3.27
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6