4-methyl-N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

• ChemBase编号: 398073
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: n1(c(nnc1CNC(=O)c1ccc(cc1)C)SC)c1c(C)cccc1
• Canonical SMILES: CSc1nnc(n1c1ccccc1C)CNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H20N4OS/c1-13-8-10-15(11-9-13)18(24)20-12-17-21-22-19(25-3)23(17)16-7-5-4-6-14(16)2/h4-11H,12H2,1-3H3,(H,20,24)
• InChIKey: OFSXRQCQCAEKIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.036575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.987209
• LogD (pH = 7.4): 3.9872243
• Log P: 3.9872246
• 摩尔折射率: 114.4519 cm^3
• 极化性: 39.24244 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -6.01
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4