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

• ChemBase编号: 764070
• 分子式: C14H12F2N4O2
• 平均质量: 306.2674864
• 单一同位素质量: 306.09283208
• SMILES: n1(nc(c(c1)c1ccc(C2C(=O)NC(=O)N2)cc1)C)C(F)F
• Canonical SMILES: O=C1NC(=O)C(N1)c1ccc(cc1)c1cn(nc1C)C(F)F
• InChI: InChI=1S/C14H12F2N4O2/c1-7-10(6-20(19-7)13(15)16)8-2-4-9(5-3-8)11-12(21)18-14(22)17-11/h2-6,11,13H,1H3,(H2,17,18,21,22)
• InChIKey: PHAURUDXMZOYBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.550025
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6192676
• LogD (pH = 7.4): 1.6163929
• Log P: 1.6194228
• 摩尔折射率: 84.044 cm^3
• 极化性: 28.4039 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.57
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3