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

• ChemBase ID: 466250
• Molecular Formular: C21H15N5O
• Molecular Mass: 353.3767
• Monoisotopic Mass: 353.12766013
• SMILES: c1(c2c(c(nc(c2)c2cc(O)ccc2)N)C#N)c(n[nH]c1)c1ccccc1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c[nH]nc1c1ccccc1)c1cccc(c1)O
• InChI: InChI=1S/C21H15N5O/c22-11-17-16(18-12-24-26-20(18)13-5-2-1-3-6-13)10-19(25-21(17)23)14-7-4-8-15(27)9-14/h1-10,12,27H,(H2,23,25)(H,24,26)
• InChIKey: IZKKKLWXWDFPAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.339629
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.090869
• LogD (pH = 7.4): 4.0862617
• Log P: 4.0911965
• Molar Refractivity: 104.9695 cm^3
• Polarizability: 42.806004 Å^3
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.63
• LOG S: -4.56
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 3