3-{[1-(4-fluorophenyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione

• ChemBase编号: 566962
• 分子式: C17H13FN6O2
• 平均质量: 352.3225232
• 单一同位素质量: 352.10840191
• SMILES: c1(nc(nn1c1ccc(cc1)F)c1ccncc1)CN1C(=O)NCC1=O
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1CN1C(=O)CNC1=O)c1ccncc1
• InChI: InChI=1S/C17H13FN6O2/c18-12-1-3-13(4-2-12)24-14(10-23-15(25)9-20-17(23)26)21-16(22-24)11-5-7-19-8-6-11/h1-8H,9-10H2,(H,20,26)
• InChIKey: NUYZUWZTJRDFFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(4-fluorophenyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{[2-(4-fluorophenyl)-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]methyl}imidazolidine-2,4-dione
• 别名: 3-{[1-(4-fluorophenyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.265601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4581983
• LogD (pH = 7.4): 1.4592117
• Log P: 1.4592841
• 摩尔折射率: 100.8888 cm^3
• 极化性: 34.661724 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.01
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4