3-(4-fluorophenyl)-4-(1H-imidazol-2-yl)-1-(4-methylphenyl)-1H-pyrazole

• ChemBase编号: 715486
• 分子式: C19H15FN4
• 平均质量: 318.3476032
• 单一同位素质量: 318.12807472
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)c1ncc[nH]1
• Canonical SMILES: Cc1ccc(cc1)n1nc(c(c1)c1[nH]ccn1)c1ccc(cc1)F
• InChI: InChI=1S/C19H15FN4/c1-13-2-8-16(9-3-13)24-12-17(19-21-10-11-22-19)18(23-24)14-4-6-15(20)7-5-14/h2-12H,1H3,(H,21,22)
• InChIKey: SMEMEDYPXRPOGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-4-(1H-imidazol-2-yl)-1-(4-methylphenyl)-1H-pyrazole
• IUPAC传统名: 3-(4-fluorophenyl)-4-(1H-imidazol-2-yl)-1-(4-methylphenyl)pyrazole
• 别名: 3-(4-fluorophenyl)-4-(1H-imidazol-2-yl)-1-(4-methylphenyl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 11.963382
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2509627
• LogD (pH = 7.4): 4.6449227
• Log P: 4.6545634
• 摩尔折射率: 102.4979 cm^3
• 极化性: 36.89846 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 4.2
• LOG S: -5.11
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3