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

• ChemBase编号: 618759
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(c2c(=O)n(ccc2)C)n(nc(n1)C)CCc1ccccc1
• Canonical SMILES: Cc1nc(n(n1)CCc1ccccc1)c1cccn(c1=O)C
• InChI: InChI=1S/C17H18N4O/c1-13-18-16(15-9-6-11-20(2)17(15)22)21(19-13)12-10-14-7-4-3-5-8-14/h3-9,11H,10,12H2,1-2H3
• InChIKey: FLADVNKVBUGMGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8462446
• LogD (pH = 7.4): 2.8462462
• Log P: 2.8462462
• 摩尔折射率: 98.9408 cm^3
• 极化性: 32.253506 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.81
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 4