2-amino-6-(3,5-difluorophenyl)-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile

• ChemBase编号: 852052
• 分子式: C18H13F2N5
• 平均质量: 337.3261264
• 单一同位素质量: 337.11390188
• SMILES: c1(c(c2cn(nc2)CC=C)cc(nc1N)c1cc(cc(c1)F)F)C#N
• Canonical SMILES: C=CCn1ncc(c1)c1cc(nc(c1C#N)N)c1cc(F)cc(c1)F
• InChI: InChI=1S/C18H13F2N5/c1-2-3-25-10-12(9-23-25)15-7-17(24-18(22)16(15)8-21)11-4-13(19)6-14(20)5-11/h2,4-7,9-10H,1,3H2,(H2,22,24)
• InChIKey: DPZGSKREYKFSOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(3,5-difluorophenyl)-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(3,5-difluorophenyl)-4-[1-(prop-2-en-1-yl)pyrazol-4-yl]pyridine-3-carbonitrile
• 别名: 4-(1-allyl-1H-pyrazol-4-yl)-2-amino-6-(3,5-difluorophenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.159494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5017922
• LogD (pH = 7.4): 3.5020132
• Log P: 3.502016
• 摩尔折射率: 103.0359 cm^3
• 极化性: 35.696346 Å^3
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.68
• LOG S: -5.07
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 4