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

• ChemBase编号: 703522
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: c1(nc(nn1c1ccc(cc1)OC)c1ccccc1)Cn1c(=O)[nH]c(=O)cc1
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1Cn1ccc(=O)[nH]c1=O)c1ccccc1
• InChI: InChI=1S/C20H17N5O3/c1-28-16-9-7-15(8-10-16)25-17(13-24-12-11-18(26)22-20(24)27)21-19(23-25)14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,22,26,27)
• InChIKey: YIYQBZMZCIYWJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.749189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.055983
• LogD (pH = 7.4): 3.0541048
• Log P: 3.0560274
• 摩尔折射率: 114.2157 cm^3
• 极化性: 39.96377 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.89
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 5