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

• ChemBase编号: 470154
• 分子式: C16H23FN4S
• 平均质量: 322.4440232
• 单一同位素质量: 322.16274598
• SMILES: c1(nc(nn1CC)CCSC)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CSCCc1nn(c(n1)C(c1cccc(c1)F)N(C)C)CC
• InChI: InChI=1S/C16H23FN4S/c1-5-21-16(18-14(19-21)9-10-22-4)15(20(2)3)12-7-6-8-13(17)11-12/h6-8,11,15H,5,9-10H2,1-4H3
• InChIKey: UQSFAFCPUTUNJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-ethyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}(3-fluorophenyl)methyl)dimethylamine
• IUPAC传统名: ({2-ethyl-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl}(3-fluorophenyl)methyl)dimethylamine
• 别名: 1-{1-ethyl-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}-1-(3-fluorophenyl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0696478
• LogD (pH = 7.4): 3.6375837
• Log P: 3.6527944
• 摩尔折射率: 103.0337 cm^3
• 极化性: 34.653873 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.27
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7