5-[4-(2-hydroxyphenyl)-3,5-dimethyl-1H-pyrazol-1-yl]pyridine-3-carboxamide

• ChemBase ID: 862637
• Molecular Formular: C17H16N4O2
• Molecular Mass: 308.33454
• Monoisotopic Mass: 308.12732577
• SMILES: n1(nc(c(c1C)c1c(O)cccc1)C)c1cc(C(=O)N)cnc1
• Canonical SMILES: Cc1nn(c(c1c1ccccc1O)C)c1cncc(c1)C(=O)N
• InChI: InChI=1S/C17H16N4O2/c1-10-16(14-5-3-4-6-15(14)22)11(2)21(20-10)13-7-12(17(18)23)8-19-9-13/h3-9,22H,1-2H3,(H2,18,23)
• InChIKey: KKXPFOKNLORNBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2-hydroxyphenyl)-3,5-dimethyl-1H-pyrazol-1-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 5-[4-(2-hydroxyphenyl)-3,5-dimethylpyrazol-1-yl]pyridine-3-carboxamide
• Synonyms: 5-[4-(2-hydroxyphenyl)-3,5-dimethyl-1H-pyrazol-1-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.391367
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3625282
• LogD (pH = 7.4): 1.3621936
• Log P: 1.3666238
• Molar Refractivity: 88.1995 cm^3
• Polarizability: 34.429844 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -1.96
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 3