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

• ChemBase编号: 774073
• 分子式: C17H13F2N5
• 平均质量: 325.3154264
• 单一同位素质量: 325.11390188
• SMILES: c1(c2nc(c(c(c2C)c2cc(c(cc2)F)F)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(c(c1)F)F)C)c1cnn(c1)C
• InChI: InChI=1S/C17H13F2N5/c1-9-15(10-3-4-13(18)14(19)5-10)12(6-20)17(21)23-16(9)11-7-22-24(2)8-11/h3-5,7-8H,1-2H3,(H2,21,23)
• InChIKey: YKBPIIGUKXZZFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2836237
• LogD (pH = 7.4): 3.2841804
• Log P: 3.2841876
• 摩尔折射率: 98.9144 cm^3
• 极化性: 33.937965 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: 3.1
• LOG S: -4.49
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 2