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

• ChemBase编号: 845464
• 分子式: C21H19FN4
• 平均质量: 346.4007632
• 单一同位素质量: 346.15937485
• SMILES: c1(c(ncn1CCF)c1ccccc1)c1c(cc(n2nccc2)cc1)C
• Canonical SMILES: FCCn1cnc(c1c1ccc(cc1C)n1cccn1)c1ccccc1
• InChI: InChI=1S/C21H19FN4/c1-16-14-18(26-12-5-11-24-26)8-9-19(16)21-20(17-6-3-2-4-7-17)23-15-25(21)13-10-22/h2-9,11-12,14-15H,10,13H2,1H3
• InChIKey: SOOUENJFZOPLQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoroethyl)-5-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 1-(2-fluoroethyl)-5-[2-methyl-4-(pyrazol-1-yl)phenyl]-4-phenylimidazole
• 别名: 1-{4-[1-(2-fluoroethyl)-4-phenyl-1H-imidazol-5-yl]-3-methylphenyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.206856
• LogD (pH = 7.4): 4.4738216
• Log P: 4.478984
• 摩尔折射率: 101.6905 cm^3
• 极化性: 41.226982 Å^3
• 极化表面积: 35.64 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: 2
• 质子供体: 0
• Log P: 4.23
• LOG S: -5.34
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 4