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

• ChemBase编号: 827073
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(n(nc(n1)CC(C)C)c1c(OC)cccc1)c1c(=O)[nH]c(cc1)C
• Canonical SMILES: COc1ccccc1n1nc(nc1c1ccc([nH]c1=O)C)CC(C)C
• InChI: InChI=1S/C19H22N4O2/c1-12(2)11-17-21-18(14-10-9-13(3)20-19(14)24)23(22-17)15-7-5-6-8-16(15)25-4/h5-10,12H,11H2,1-4H3,(H,20,24)
• InChIKey: CBTLHFUDNPYRSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.304248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5850742
• LogD (pH = 7.4): 3.5850258
• Log P: 3.5850754
• 摩尔折射率: 100.1936 cm^3
• 极化性: 37.4487 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.84
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5