2-amino-6-(2-fluoro-4-hydroxyphenyl)-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile

• ChemBase编号: 763125
• 分子式: C18H14FN5O
• 平均质量: 335.3350632
• 单一同位素质量: 335.11823831
• SMILES: c1(c(c2cn(nc2)CC=C)cc(nc1N)c1c(cc(cc1)O)F)C#N
• Canonical SMILES: C=CCn1ncc(c1)c1cc(nc(c1C#N)N)c1ccc(cc1F)O
• InChI: InChI=1S/C18H14FN5O/c1-2-5-24-10-11(9-22-24)14-7-17(23-18(21)15(14)8-20)13-4-3-12(25)6-16(13)19/h2-4,6-7,9-10,25H,1,5H2,(H2,21,23)
• InChIKey: VLVKSAJAXTWQNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2-fluoro-4-hydroxyphenyl)-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2-fluoro-4-hydroxyphenyl)-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-(2-fluoro-4-hydroxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 7.770711
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0533485
• LogD (pH = 7.4): 2.9028978
• Log P: 3.0557487
• 摩尔折射率: 104.8004 cm^3
• 极化性: 36.654995 Å^3
• 极化表面积: 100.75 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: 4
• 质子供体: 2
• Log P: 3.73
• LOG S: -4.52
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 4