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

• ChemBase编号: 792639
• 分子式: C18H14FN5O2
• 平均质量: 351.3344632
• 单一同位素质量: 351.11315293
• SMILES: n1(c(nc(n1)C)c1ccc(N2C(=O)NC(=O)C2)cc1)c1ccc(cc1)F
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)c1nc(nn1c1ccc(cc1)F)C
• InChI: InChI=1S/C18H14FN5O2/c1-11-20-17(24(22-11)15-8-4-13(19)5-9-15)12-2-6-14(7-3-12)23-10-16(25)21-18(23)26/h2-9H,10H2,1H3,(H,21,25,26)
• InChIKey: ZPPPPTAAFPJMSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.064587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6602492
• LogD (pH = 7.4): 2.651183
• Log P: 2.6604035
• 摩尔折射率: 103.1986 cm^3
• 极化性: 35.42895 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 2.91
• LOG S: -4.25
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3