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

• ChemBase编号: 567491
• 分子式: C20H17FN4O
• 平均质量: 348.3735832
• 单一同位素质量: 348.1386394
• SMILES: c1(c(nn(c1)c1c(C)cccc1)c1cc(c(cc1)OC)F)c1ncc[nH]1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1c1ncc[nH]1)c1ccccc1C
• InChI: InChI=1S/C20H17FN4O/c1-13-5-3-4-6-17(13)25-12-15(20-22-9-10-23-20)19(24-25)14-7-8-18(26-2)16(21)11-14/h3-12H,1-2H3,(H,22,23)
• InChIKey: BEVVXMFJLALQRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 108.9611 cm^3
• 极化性: 39.392002 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.963142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0933614
• LogD (pH = 7.4): 4.487254
• Log P: 4.4968925

Provided by Chembridge

• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 4.05
• LOG S: -5.2