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

• ChemBase编号: 571295
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1n(c(nc1c1ccccc1)CCn1c(=O)[nH]c(=O)cc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1nc(nc1CCn1ccc(=O)[nH]c1=O)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c1-15-6-5-9-17(14-15)26-18(10-12-25-13-11-19(27)23-21(25)28)22-20(24-26)16-7-3-2-4-8-16/h2-9,11,13-14H,10,12H2,1H3,(H,23,27,28)
• InChIKey: FFSIOTKLHWHOFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(3-methylphenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[2-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[1-(3-methylphenyl)-3-phenyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9426708
• LogD (pH = 7.4): 3.9408326
• Log P: 3.942699
• 摩尔折射率: 117.4931 cm^3
• 极化性: 41.05566 Å^3
• 极化表面积: 80.12 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: 2.82
• LOG S: -4.33
• 极化表面积: 85.57 Å^2
• 可自由旋转的化学键: 5