2-amino-6-(3,4-difluorophenyl)-4-(1,5-dimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 687778
• 分子式: C17H13F2N5
• 平均质量: 325.3154264
• 单一同位素质量: 325.11390188
• SMILES: c1(c2c(c(nc(c2)c2cc(c(cc2)F)F)N)C#N)c(n(nc1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1C)C)c1ccc(c(c1)F)F
• InChI: InChI=1S/C17H13F2N5/c1-9-13(8-22-24(9)2)11-6-16(23-17(21)12(11)7-20)10-3-4-14(18)15(19)5-10/h3-6,8H,1-2H3,(H2,21,23)
• InChIKey: ZQPGMKSOZOXXER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(3,4-difluorophenyl)-4-(1,5-dimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(3,4-difluorophenyl)-4-(1,5-dimethylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(3,4-difluorophenyl)-4-(1,5-dimethyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.178965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9698524
• LogD (pH = 7.4): 2.9703214
• Log P: 2.9703274
• 摩尔折射率: 99.0229 cm^3
• 极化性: 33.93535 Å^3
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.49
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 2