2-amino-4-(1,2-dimethyl-1H-imidazol-5-yl)-6-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile

• ChemBase编号: 788637
• 分子式: C20H16FN7
• 平均质量: 373.3863432
• 单一同位素质量: 373.14512177
• SMILES: c1(c2c(c(nc(c3cn(nc3)c3ccc(cc3)F)c2)N)C#N)n(c(nc1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(n1C)C)c1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C20H16FN7/c1-12-24-10-19(27(12)2)16-7-18(26-20(23)17(16)8-22)13-9-25-28(11-13)15-5-3-14(21)4-6-15/h3-7,9-11H,1-2H3,(H2,23,26)
• InChIKey: QDZFQXDYNMOSGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(1,2-dimethyl-1H-imidazol-5-yl)-6-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2,3-dimethylimidazol-4-yl)-6-[1-(4-fluorophenyl)pyrazol-4-yl]pyridine-3-carbonitrile
• 别名: 2-amino-4-(1,2-dimethyl-1H-imidazol-5-yl)-6-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.02215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5708107
• LogD (pH = 7.4): 2.3603456
• Log P: 2.4342945
• 摩尔折射率: 105.2848 cm^3
• 极化性: 41.377537 Å^3
• 极化表面积: 98.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -5.06
• 极化表面积: 98.34 Å^2
• 可自由旋转的化学键: 3