2-(3-chloro-5-fluoro-4-methoxyphenyl)-1-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-imidazole

• ChemBase编号: 355433
• 分子式: C17H18ClFN4O
• 平均质量: 348.8024232
• 单一同位素质量: 348.11531712
• SMILES: n1(c(c2cc(c(c(c2)Cl)OC)F)ncc1)C(c1cn(nc1)C)CC
• Canonical SMILES: COc1c(F)cc(cc1Cl)c1nccn1C(c1cnn(c1)C)CC
• InChI: InChI=1S/C17H18ClFN4O/c1-4-15(12-9-21-22(2)10-12)23-6-5-20-17(23)11-7-13(18)16(24-3)14(19)8-11/h5-10,15H,4H2,1-3H3
• InChIKey: KHONZDHTUSDFQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-5-fluoro-4-methoxyphenyl)-1-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-imidazole
• IUPAC传统名: 2-(3-chloro-5-fluoro-4-methoxyphenyl)-1-[1-(1-methylpyrazol-4-yl)propyl]imidazole
• 别名: 4-{1-[2-(3-chloro-5-fluoro-4-methoxyphenyl)-1H-imidazol-1-yl]propyl}-1-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2407146
• LogD (pH = 7.4): 3.7664695
• Log P: 3.7837281
• 摩尔折射率: 112.9543 cm^3
• 极化性: 35.110336 Å^3
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.12
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 5