2-ethyl-5-(1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-imidazol-2-yl)pyrimidine

• ChemBase编号: 595336
• 分子式: C19H17FN6
• 平均质量: 348.3768832
• 单一同位素质量: 348.14987279
• SMILES: c1(n(Cc2cn(nc2)c2ccc(cc2)F)ccn1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)c1nccn1Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C19H17FN6/c1-2-18-22-10-15(11-23-18)19-21-7-8-25(19)12-14-9-24-26(13-14)17-5-3-16(20)4-6-17/h3-11,13H,2,12H2,1H3
• InChIKey: YHNIIUHSWRAOAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-(1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-imidazol-2-yl)pyrimidine
• IUPAC传统名: 2-ethyl-5-(1-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}imidazol-2-yl)pyrimidine
• 别名: 2-ethyl-5-(1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-imidazol-2-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.820356
• LogD (pH = 7.4): 3.1933644
• Log P: 3.2018104
• 摩尔折射率: 108.1174 cm^3
• 极化性: 37.3114 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.47
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5