5-[1-(3-methylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 594283
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1cc(ccc1)C)c1c[nH]c(=O)cc1
• Canonical SMILES: Cc1cccc(c1)n1nc(nc1c1ccc(=O)[nH]c1)CCc1ccccc1
• InChI: InChI=1S/C22H20N4O/c1-16-6-5-9-19(14-16)26-22(18-11-13-21(27)23-15-18)24-20(25-26)12-10-17-7-3-2-4-8-17/h2-9,11,13-15H,10,12H2,1H3,(H,23,27)
• InChIKey: XTLDCZVMIVKDSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3-methylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[2-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• 别名: 5-[1-(3-methylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.1397085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8742547
• LogD (pH = 7.4): 4.8741846
• Log P: 4.874257
• 摩尔折射率: 108.4238 cm^3
• 极化性: 40.705917 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 4.0
• LOG S: -5.21
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5