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

• ChemBase编号: 600982
• 分子式: C16H10F3N5
• 平均质量: 329.2793096
• 单一同位素质量: 329.08883001
• SMILES: c1(c(c2cn(nc2)C)cc(nc1N)c1cc(c(c(c1)F)F)F)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1)C)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C16H10F3N5/c1-24-7-9(6-22-24)10-4-14(23-16(21)11(10)5-20)8-2-12(17)15(19)13(18)3-8/h2-4,6-7H,1H3,(H2,21,23)
• InChIKey: JBMNGBUNFFPGNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.165564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9132047
• LogD (pH = 7.4): 2.9134648
• Log P: 2.9134681
• 摩尔折射率: 94.0896 cm^3
• 极化性: 31.87782 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: 2.61
• LOG S: -4.09
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 2