N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 785042
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NCCCn1c(C2CC2)ccn1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C21H22N4O2/c26-20(22-12-4-14-25-19(11-13-23-25)16-7-8-16)17-9-10-18(24-21(17)27)15-5-2-1-3-6-15/h1-3,5-6,9-11,13,16H,4,7-8,12,14H2,(H,22,26)(H,24,27)
• InChIKey: LDJKQGWMRIRNAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• Synonyms: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.11014
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.231317
• LogD (pH = 7.4): 1.2308614
• Log P: 1.2316144
• Molar Refractivity: 116.7225 cm^3
• Polarizability: 39.29528 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.96
• LOG S: -3.52
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 7