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

• ChemBase编号: 563812
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1cc(ccc1)C)c1cc(=O)[nH]c(c1)C
• Canonical SMILES: Cc1cccc(c1)n1nc(nc1c1cc(C)[nH]c(=O)c1)CCc1ccccc1
• InChI: InChI=1S/C23H22N4O/c1-16-7-6-10-20(13-16)27-23(19-14-17(2)24-22(28)15-19)25-21(26-27)12-11-18-8-4-3-5-9-18/h3-10,13-15H,11-12H2,1-2H3,(H,24,28)
• InChIKey: HATFSUGCCVEAIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-[1-(3-methylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-4-[2-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• 别名: 6-methyl-4-[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: 11.478459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.01618
• LogD (pH = 7.4): 5.0161486
• Log P: 5.0161815
• 摩尔折射率: 114.2429 cm^3
• 极化性: 42.55125 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.6
• LOG S: -5.83
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5