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

• ChemBase编号: 642902
• 分子式: C17H10F3N5
• 平均质量: 341.2900096
• 单一同位素质量: 341.08883001
• SMILES: c1(c(c2cn(nc2)C=C)cc(nc1N)c1cc(c(c(c1)F)F)F)C#N
• Canonical SMILES: C=Cn1ncc(c1)c1cc(nc(c1C#N)N)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C17H10F3N5/c1-2-25-8-10(7-23-25)11-5-15(24-17(22)12(11)6-21)9-3-13(18)16(20)14(19)4-9/h2-5,7-8H,1H2,(H2,22,24)
• InChIKey: SVFDLTFBQAUXMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 19.163546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.417918
• LogD (pH = 7.4): 3.4181397
• Log P: 3.4181426
• 摩尔折射率: 97.7818 cm^3
• 极化性: 33.61201 Å^3
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.69
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 3