methyl 4-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]benzoate

• ChemBase编号: 772681
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: n1(c(nc(n1)C)c1ccc(C(=O)OC)cc1)c1cc(ncc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(nn1c1ccnc(c1)C)C
• InChI: InChI=1S/C17H16N4O2/c1-11-10-15(8-9-18-11)21-16(19-12(2)20-21)13-4-6-14(7-5-13)17(22)23-3/h4-10H,1-3H3
• InChIKey: PZVCJCZWGKQREJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]benzoate
• IUPAC传统名: methyl 4-[5-methyl-2-(2-methylpyridin-4-yl)-1,2,4-triazol-3-yl]benzoate
• 别名: methyl 4-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4235402
• LogD (pH = 7.4): 2.2252264
• Log P: 2.9105048
• 摩尔折射率: 97.7797 cm^3
• 极化性: 33.83687 Å^3
• 极化表面积: 69.9 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: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.13
• 极化表面积: 69.9 Å^2
• 可自由旋转的化学键: 4