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

• ChemBase编号: 680940
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(c2c(=O)n(ccc2)C)n(nc(n1)CC(C)C)c1ccccc1
• Canonical SMILES: CC(Cc1nc(n(n1)c1ccccc1)c1cccn(c1=O)C)C
• InChI: InChI=1S/C18H20N4O/c1-13(2)12-16-19-17(15-10-7-11-21(3)18(15)23)22(20-16)14-8-5-4-6-9-14/h4-11,13H,12H2,1-3H3
• InChIKey: CLLWTRCTSAEDHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8748212
• LogD (pH = 7.4): 3.8748217
• Log P: 3.8748217
• 摩尔折射率: 92.808 cm^3
• 极化性: 34.933826 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: 3.58
• LOG S: -4.51
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 4