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

• ChemBase编号: 583260
• 分子式: C17H12F3N5
• 平均质量: 343.3058896
• 单一同位素质量: 343.10448007
• SMILES: c1(c2nc(c(c(c3cc(c(c(c3)F)F)F)c2)C#N)N)c([nH]nc1C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(F)c(c(c1)F)F)c1c(C)n[nH]c1C
• InChI: InChI=1S/C17H12F3N5/c1-7-15(8(2)25-24-7)14-5-10(11(6-21)17(22)23-14)9-3-12(18)16(20)13(19)4-9/h3-5H,1-2H3,(H2,22,23)(H,24,25)
• InChIKey: OVRDXJIIBWNSQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3484955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.119162
• LogD (pH = 7.4): 3.1207037
• Log P: 3.1207235
• 摩尔折射率: 88.6148 cm^3
• 极化性: 33.634853 Å^3
• 极化表面积: 91.38 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: 2
• Log P: 3.68
• LOG S: -5.11
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 2