2-amino-4-(1-ethyl-1H-pyrazol-4-yl)-6-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile

• ChemBase编号: 556667
• 分子式: C20H16FN7
• 平均质量: 373.3863432
• 单一同位素质量: 373.14512177
• SMILES: c1(cn(nc1)c1ccc(cc1)F)c1nc(c(c(c2cn(nc2)CC)c1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1)CC)c1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C20H16FN7/c1-2-27-11-13(9-24-27)17-7-19(26-20(23)18(17)8-22)14-10-25-28(12-14)16-5-3-15(21)4-6-16/h3-7,9-12H,2H2,1H3,(H2,23,26)
• InChIKey: UHEVEKPRSZRQKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(1-ethyl-1H-pyrazol-4-yl)-6-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(1-ethylpyrazol-4-yl)-6-[1-(4-fluorophenyl)pyrazol-4-yl]pyridine-3-carbonitrile
• 别名: 2-amino-4-(1-ethyl-1H-pyrazol-4-yl)-6-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.072077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0705726
• LogD (pH = 7.4): 3.0706892
• Log P: 3.0706906
• 摩尔折射率: 116.7671 cm^3
• 极化性: 41.459873 Å^3
• 极化表面积: 98.34 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: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -5.13
• 极化表面积: 98.34 Å^2
• 可自由旋转的化学键: 4