3-(2-hydroxyphenyl)-N-[1-(3-methylphenyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 740634
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NC1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCC(CC1)NC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C22H24N4O2/c1-15-5-4-6-17(13-15)26-11-9-16(10-12-26)23-22(28)20-14-19(24-25-20)18-7-2-3-8-21(18)27/h2-8,13-14,16,27H,9-12H2,1H3,(H,23,28)(H,24,25)
• InChIKey: XVUQSIGAACELGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyphenyl)-N-[1-(3-methylphenyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(2-hydroxyphenyl)-N-[1-(3-methylphenyl)piperidin-4-yl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(2-hydroxyphenyl)-N-[1-(3-methylphenyl)-4-piperidinyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.815132
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.146797
• LogD (pH = 7.4): 3.4113295
• Log P: 3.4326053
• Molar Refractivity: 111.3339 cm^3
• Polarizability: 42.518253 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.79
• LOG S: -2.89
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 4