1-{2-[1-(4-methylphenyl)-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 644932
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1c(nc(n1c1ccc(cc1)C)CCn1c(=O)[nH]c(=O)cc1)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)n1nc(nc1CCn1ccc(=O)[nH]c1=O)c1ccccn1
• InChI: InChI=1S/C20H18N6O2/c1-14-5-7-15(8-6-14)26-17(9-12-25-13-10-18(27)23-20(25)28)22-19(24-26)16-4-2-3-11-21-16/h2-8,10-11,13H,9,12H2,1H3,(H,23,27,28)
• InChIKey: ZSIQPHXLGBKHOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0960212
• LogD (pH = 7.4): 3.0941787
• Log P: 3.0960448
• 摩尔折射率: 114.9642 cm^3
• 极化性: 40.168434 Å^3
• 极化表面积: 93.01 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: 2.3
• LOG S: -3.89
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 5