N-methyl-2-(methylsulfanyl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

• ChemBase编号: 681139
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)c1c(SC)cccc1)C
• Canonical SMILES: CSc1ccccc1C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C15H20N4OS/c1-11(2)19-10-16-17-14(19)9-18(3)15(20)12-7-5-6-8-13(12)21-4/h5-8,10-11H,9H2,1-4H3
• InChIKey: KJCWBAVWPAZHCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6151199
• LogD (pH = 7.4): 1.6152309
• Log P: 1.6152323
• 摩尔折射率: 88.8634 cm^3
• 极化性: 32.705727 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.54
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5