2-amino-6-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 787603
• 分子式: C17H11F4N5
• 平均质量: 361.2963528
• 单一同位素质量: 361.09505826
• SMILES: c1(c(c2cn(nc2)C)cc(nc1N)c1cc(C(F)(F)F)cc(c1)F)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1)C)c1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C17H11F4N5/c1-26-8-10(7-24-26)13-5-15(25-16(23)14(13)6-22)9-2-11(17(19,20)21)4-12(18)3-9/h2-5,7-8H,1H3,(H2,23,25)
• InChIKey: JPORSZLGRXJKGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(1-methyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.168594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5056484
• LogD (pH = 7.4): 3.5059094
• Log P: 3.5059128
• 摩尔折射率: 99.6305 cm^3
• 极化性: 33.546368 Å^3
• 极化表面积: 80.52 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: 3
• 质子供体: 1
• Log P: 3.61
• LOG S: -5.18
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 3