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

• ChemBase编号: 526033
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1c(n(nc1C(C)C)c1ccc(cc1)OC)c1cc(=O)n(cc1)C
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1c1ccn(c(=O)c1)C)C(C)C
• InChI: InChI=1S/C18H20N4O2/c1-12(2)17-19-18(13-9-10-21(3)16(23)11-13)22(20-17)14-5-7-15(24-4)8-6-14/h5-12H,1-4H3
• InChIKey: PEGHUABGGHVJSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3732266
• LogD (pH = 7.4): 3.3732276
• Log P: 3.3732278
• 摩尔折射率: 94.621 cm^3
• 极化性: 35.600143 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.7
• 极化表面积: 61.94 Å^2
• 可自由旋转的化学键: 4