N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 756735
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(c2c([nH]c(=O)c1)ccc(c2)C)C(=O)NCCCn1c(C2CC2)ccn1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C20H22N4O2/c1-13-3-6-17-15(11-13)16(12-19(25)23-17)20(26)21-8-2-10-24-18(7-9-22-24)14-4-5-14/h3,6-7,9,11-12,14H,2,4-5,8,10H2,1H3,(H,21,26)(H,23,25)
• InChIKey: KNAKYJUOQFLRRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.619921
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9309677
• LogD (pH = 7.4): 1.9312518
• Log P: 1.9312557
• Molar Refractivity: 113.2394 cm^3
• Polarizability: 37.60446 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: 1.94
• LOG S: -3.42
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 6