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

• ChemBase编号: 732465
• 分子式: C15H21ClN4S
• 平均质量: 324.87204
• 单一同位素质量: 324.11754537
• SMILES: n1(c(nc(n1)CCSC)CCN(C)C)c1cc(Cl)ccc1
• Canonical SMILES: CSCCc1nc(n(n1)c1cccc(c1)Cl)CCN(C)C
• InChI: InChI=1S/C15H21ClN4S/c1-19(2)9-7-15-17-14(8-10-21-3)18-20(15)13-6-4-5-12(16)11-13/h4-6,11H,7-10H2,1-3H3
• InChIKey: SAIZNSHVJLONQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7344649
• LogD (pH = 7.4): 2.5113401
• Log P: 3.6620314
• 摩尔折射率: 92.6733 cm^3
• 极化性: 35.70319 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: 3.45
• LOG S: -3.51
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7