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

• ChemBase ID: 469816
• Molecular Formular: C21H15N5O
• Molecular Mass: 353.3767
• Monoisotopic Mass: 353.12766013
• SMILES: c1(c(cc(nc1N)c1ccc(cc1)O)c1cc(n2nccc2)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)n1cccn1)c1ccc(cc1)O
• InChI: InChI=1S/C21H15N5O/c22-13-19-18(15-3-1-4-16(11-15)26-10-2-9-24-26)12-20(25-21(19)23)14-5-7-17(27)8-6-14/h1-12,27H,(H2,23,25)
• InChIKey: UUIVLHWLIPDOSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(4-hydroxyphenyl)-4-[3-(1H-pyrazol-1-yl)phenyl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(4-hydroxyphenyl)-4-[3-(pyrazol-1-yl)phenyl]pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(4-hydroxyphenyl)-4-[3-(1H-pyrazol-1-yl)phenyl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.999496
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.837876
• LogD (pH = 7.4): 3.8290136
• Log P: 3.8397553
• Molar Refractivity: 104.8796 cm^3
• Polarizability: 42.076523 Å^3
• Polar Surface Area: 100.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.75
• LOG S: -4.66
• Polar Surface Area: 100.75 Å^2
• Rotatable Bonds: 3