5-acetyl-N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 325433
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: O=C(c1cc(C(=O)C)c([nH]c1=O)C)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C18H22N4O3/c1-9-8-19-22(11(3)13-5-6-13)16(9)21-18(25)15-7-14(12(4)23)10(2)20-17(15)24/h7-8,11,13H,5-6H2,1-4H3,(H,20,24)(H,21,25)
• InChIKey: DRXLKBKTOQPPCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5-acetyl-N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.685786
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2328231
• LogD (pH = 7.4): 1.2326838
• Log P: 1.2328837
• Molar Refractivity: 107.325 cm^3
• Polarizability: 35.181065 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.31
• LOG S: -2.74
• Polar Surface Area: 96.85 Å^2
• Rotatable Bonds: 5