3-(1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-imidazol-2-yl)benzonitrile

• ChemBase编号: 847878
• 分子式: C20H14FN5
• 平均质量: 343.3570632
• 单一同位素质量: 343.12332369
• SMILES: n1(c(ncc1)c1cc(C#N)ccc1)Cc1cn(nc1)c1ccc(cc1)F
• Canonical SMILES: N#Cc1cccc(c1)c1nccn1Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C20H14FN5/c21-18-4-6-19(7-5-18)26-14-16(12-24-26)13-25-9-8-23-20(25)17-3-1-2-15(10-17)11-22/h1-10,12,14H,13H2
• InChIKey: HHAFYXISZZMQSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-imidazol-2-yl)benzonitrile
• IUPAC传统名: 3-(1-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}imidazol-2-yl)benzonitrile
• 别名: 3-(1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-imidazol-2-yl)benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3536303
• LogD (pH = 7.4): 3.8939087
• Log P: 3.9123118
• 摩尔折射率: 107.9234 cm^3
• 极化性: 37.317608 Å^3
• 极化表面积: 59.43 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: 2.85
• LOG S: -4.4
• 极化表面积: 59.43 Å^2
• 可自由旋转的化学键: 4