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

• ChemBase编号: 672091
• 分子式: C18H14F3N5
• 平均质量: 357.3324696
• 单一同位素质量: 357.12013013
• SMILES: c1(c2c(c(nc(c2)c2cc(c(c(c2)F)F)F)N)C#N)c(n(nc1)CC)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1C)CC)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C18H14F3N5/c1-3-26-9(2)13(8-24-26)11-6-16(25-18(23)12(11)7-22)10-4-14(19)17(21)15(20)5-10/h4-6,8H,3H2,1-2H3,(H2,23,25)
• InChIKey: SILCAAMHRBFBKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.166447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4694433
• LogD (pH = 7.4): 3.4698324
• Log P: 3.4698374
• 摩尔折射率: 103.9879 cm^3
• 极化性: 35.46528 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: 3.6
• LOG S: -5.14
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 3