3-[(3-methyl-1H-pyrazol-5-yl)formamido]-N-(naphthalen-1-yl)propanamide

• ChemBase ID: 388013
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c1([nH]nc(c1)C)C(=O)NCCC(=O)Nc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(Nc1cccc2c1cccc2)CCNC(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C18H18N4O2/c1-12-11-16(22-21-12)18(24)19-10-9-17(23)20-15-8-4-6-13-5-2-3-7-14(13)15/h2-8,11H,9-10H2,1H3,(H,19,24)(H,20,23)(H,21,22)
• InChIKey: DOXYJCPBXYOPSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methyl-1H-pyrazol-5-yl)formamido]-N-(naphthalen-1-yl)propanamide
• IUPAC Traditional name: 3-[(5-methyl-2H-pyrazol-3-yl)formamido]-N-(naphthalen-1-yl)propanamide
• Synonyms: 3-methyl-N-[3-(1-naphthylamino)-3-oxopropyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.876637
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5417035
• LogD (pH = 7.4): 1.5404786
• Log P: 1.5418922
• Molar Refractivity: 93.701 cm^3
• Polarizability: 35.555054 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.29
• LOG S: -2.65
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5