{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl){[3-(methylsulfanyl)phenyl]methyl}amine

• ChemBase编号: 615929
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c1(n(cnn1)CCOC)CN(Cc1cc(SC)ccc1)C
• Canonical SMILES: COCCn1cnnc1CN(Cc1cccc(c1)SC)C
• InChI: InChI=1S/C15H22N4OS/c1-18(10-13-5-4-6-14(9-13)21-3)11-15-17-16-12-19(15)7-8-20-2/h4-6,9,12H,7-8,10-11H2,1-3H3
• InChIKey: CPDWTHXGOJQUBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl){[3-(methylsulfanyl)phenyl]methyl}amine
• IUPAC传统名: {[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}(methyl){[3-(methylsulfanyl)phenyl]methyl}amine
• 别名: 1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]-N-methyl-N-[3-(methylthio)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5999625
• LogD (pH = 7.4): 1.4071513
• Log P: 1.4382782
• 摩尔折射率: 90.4104 cm^3
• 极化性: 33.921898 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.1
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8