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

• ChemBase编号: 516887
• 分子式: C13H21N5S2
• 平均质量: 311.46934
• 单一同位素质量: 311.1238377
• SMILES: c1(c2nc(sc2)CN(C)C)nc(nn1CC)CCSC
• Canonical SMILES: CSCCc1nn(c(n1)c1csc(n1)CN(C)C)CC
• InChI: InChI=1S/C13H21N5S2/c1-5-18-13(15-11(16-18)6-7-19-4)10-9-20-12(14-10)8-17(2)3/h9H,5-8H2,1-4H3
• InChIKey: UGGOKMJSHYVICD-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}-1,3-thiazol-2-yl)methyl]dimethylamine
• IUPAC传统名: [(4-{2-ethyl-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl}-1,3-thiazol-2-yl)methyl]dimethylamine
• 别名: 1-(4-{1-ethyl-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}-1,3-thiazol-2-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0427392
• LogD (pH = 7.4): 2.4588802
• Log P: 2.6279025
• 摩尔折射率: 108.3974 cm^3
• 极化性: 33.47801 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.26
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7