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

• ChemBase ID: 562386
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCCn1c(C2CC2)ccn1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C17H22N4O2/c1-11-10-14(17(23)20-12(11)2)16(22)18-7-3-9-21-15(6-8-19-21)13-4-5-13/h6,8,10,13H,3-5,7,9H2,1-2H3,(H,18,22)(H,20,23)
• InChIKey: LCANKFUVIAJIEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.003581
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.37885466
• LogD (pH = 7.4): 0.37904426
• Log P: 0.37914374
• Molar Refractivity: 101.1405 cm^3
• Polarizability: 33.32759 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.95
• LOG S: -2.3
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 6