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

• ChemBase ID: 385550
• Molecular Formular: C19H17N5O
• Molecular Mass: 331.37118
• Monoisotopic Mass: 331.14331019
• SMILES: c1(c2c(c(nc(c2C)c2ccc(cc2)O)N)C#N)cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)c1c(C#N)c(N)nc(c1C)c1ccc(cc1)O
• InChI: InChI=1S/C19H17N5O/c1-3-8-24-11-14(10-22-24)17-12(2)18(23-19(21)16(17)9-20)13-4-6-15(25)7-5-13/h3-7,10-11,25H,1,8H2,2H3,(H2,21,23)
• InChIKey: AXECIXFBPUIWIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(4-hydroxyphenyl)-5-methyl-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(4-hydroxyphenyl)-5-methyl-4-[1-(prop-2-en-1-yl)pyrazol-4-yl]pyridine-3-carbonitrile
• Synonyms: 4-(1-allyl-1H-pyrazol-4-yl)-2-amino-6-(4-hydroxyphenyl)-5-methylnicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.01483
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.425377
• LogD (pH = 7.4): 3.416104
• Log P: 3.4264681
• Molar Refractivity: 109.6252 cm^3
• Polarizability: 38.813164 Å^3
• Polar Surface Area: 100.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.29
• LOG S: -4.11
• Polar Surface Area: 100.75 Å^2
• Rotatable Bonds: 4