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

• ChemBase编号: 535890
• 分子式: C16H24N4S
• 平均质量: 304.45356
• 单一同位素质量: 304.17216779
• SMILES: n1c(n(nc1CCSC)CC)Cc1ccc(N(C)C)cc1
• Canonical SMILES: CSCCc1nn(c(n1)Cc1ccc(cc1)N(C)C)CC
• InChI: InChI=1S/C16H24N4S/c1-5-20-16(17-15(18-20)10-11-21-4)12-13-6-8-14(9-7-13)19(2)3/h6-9H,5,10-12H2,1-4H3
• InChIKey: JWQDULKMPDBKES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6502306
• LogD (pH = 7.4): 3.7224267
• Log P: 3.723429
• 摩尔折射率: 104.1809 cm^3
• 极化性: 34.53837 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: 2
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.91
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7