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

• ChemBase编号: 717866
• 分子式: C16H11F2N5
• 平均质量: 311.2888464
• 单一同位素质量: 311.09825182
• SMILES: c1(c(c2cn(nc2)C)cc(nc1N)c1cc(cc(c1)F)F)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1)C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C16H11F2N5/c1-23-8-10(7-21-23)13-5-15(22-16(20)14(13)6-19)9-2-11(17)4-12(18)3-9/h2-5,7-8H,1H3,(H2,20,22)
• InChIKey: PZUXCVXIVXMSNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.1597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.770533
• LogD (pH = 7.4): 2.7707632
• Log P: 2.770766
• 摩尔折射率: 93.8732 cm^3
• 极化性: 32.18013 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: 2.86
• LOG S: -4.18
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 2