4-(5-methyl-4H-1,2,4-triazol-3-yl)-N-[3-(methylsulfanyl)propyl]aniline

• ChemBase编号: 667920
• 分子式: C13H18N4S
• 平均质量: 262.37382
• 单一同位素质量: 262.1252176
• SMILES: n1c([nH]c(n1)C)c1ccc(NCCCSC)cc1
• Canonical SMILES: CSCCCNc1ccc(cc1)c1nnc([nH]1)C
• InChI: InChI=1S/C13H18N4S/c1-10-15-13(17-16-10)11-4-6-12(7-5-11)14-8-3-9-18-2/h4-7,14H,3,8-9H2,1-2H3,(H,15,16,17)
• InChIKey: VRHMZYCMPPDIQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.6981325
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4972059
• LogD (pH = 7.4): 1.5226291
• Log P: 1.5231736
• 摩尔折射率: 90.8024 cm^3
• 极化性: 29.859957 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.15
• LOG S: -2.95
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6