2-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-imidazole

• ChemBase编号: 698863
• 分子式: C18H17FN6
• 平均质量: 336.3661832
• 单一同位素质量: 336.14987279
• SMILES: c1(c2c(n3nccc3)ccc(c2)F)n(C(c2cn(nc2)C)C)ccn1
• Canonical SMILES: Fc1ccc(c(c1)c1nccn1C(c1cnn(c1)C)C)n1cccn1
• InChI: InChI=1S/C18H17FN6/c1-13(14-11-22-23(2)12-14)24-9-7-20-18(24)16-10-15(19)4-5-17(16)25-8-3-6-21-25/h3-13H,1-2H3
• InChIKey: IUCDSHBGPCWDDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-imidazole
• IUPAC传统名: 2-[5-fluoro-2-(pyrazol-1-yl)phenyl]-1-[1-(1-methylpyrazol-4-yl)ethyl]imidazole
• 别名: 4-(1-{2-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)-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): 2.472468
• LogD (pH = 7.4): 2.889945
• Log P: 2.9006507
• 摩尔折射率: 115.524 cm^3
• 极化性: 35.903015 Å^3
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.48
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 4