1-{[1-(2-methoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 451146
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1(c(nc(n1)CC(C)C)Cn1c(=O)[nH]c(=O)c(c1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1Cn1cc(C)c(=O)[nH]c1=O)CC(C)C
• InChI: InChI=1S/C19H23N5O3/c1-12(2)9-16-20-17(11-23-10-13(3)18(25)21-19(23)26)24(22-16)14-7-5-6-8-15(14)27-4/h5-8,10,12H,9,11H2,1-4H3,(H,21,25,26)
• InChIKey: ZANWUQVKIRLIQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl}-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-{[3-isobutyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl}-5-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.003769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9383872
• LogD (pH = 7.4): 2.9374444
• Log P: 2.9385166
• 摩尔折射率: 101.5626 cm^3
• 极化性: 38.84112 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.95
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 6