6-[1-(2-fluorophenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 387277
• 分子式: C18H12FN5O2
• 平均质量: 349.3185832
• 单一同位素质量: 349.09750287
• SMILES: c1(n(nc(n1)c1ccccc1)c1c(F)cccc1)c1cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)c1nc(nn1c1ccccc1F)c1ccccc1
• InChI: InChI=1S/C18H12FN5O2/c19-12-8-4-5-9-14(12)24-17(13-10-15(25)21-18(26)20-13)22-16(23-24)11-6-2-1-3-7-11/h1-10H,(H2,20,21,25,26)
• InChIKey: SCFAPJQPWOFALP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2-fluorophenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[2-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-[1-(2-fluorophenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.31511
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.639906
• LogD (pH = 7.4): 2.6347687
• Log P: 2.639972
• 摩尔折射率: 104.2929 cm^3
• 极化性: 35.36009 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.55
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 3