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

• ChemBase编号: 468783
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1(c(nc(n1)C(C)C)c1cc(=O)[nH]c(c1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1c1cc(C)[nH]c(=O)c1)C(C)C
• InChI: InChI=1S/C18H20N4O2/c1-11(2)17-20-18(13-9-12(3)19-16(23)10-13)22(21-17)14-7-5-6-8-15(14)24-4/h5-11H,1-4H3,(H,19,23)
• InChIKey: SBUILQRJGYODPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyphenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-[5-isopropyl-2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-6-methyl-1H-pyridin-2-one
• 别名: 4-[3-isopropyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.4784565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2795641
• LogD (pH = 7.4): 3.2795324
• Log P: 3.2795656
• 摩尔折射率: 95.5434 cm^3
• 极化性: 35.60752 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 2.97
• LOG S: -4.1
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4