N,1-dimethyl-2-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2-dihydroquinoline-3-carboxamide

• ChemBase ID: 791393
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)N(CCn1nccc1)C
• Canonical SMILES: CN(C(=O)c1cc2ccccc2n(c1=O)C)CCn1cccn1
• InChI: InChI=1S/C17H18N4O2/c1-19(10-11-21-9-5-8-18-21)16(22)14-12-13-6-3-4-7-15(13)20(2)17(14)23/h3-9,12H,10-11H2,1-2H3
• InChIKey: BNVCTAQARKRFHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-2-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: N,1-dimethyl-2-oxo-N-[2-(pyrazol-1-yl)ethyl]quinoline-3-carboxamide
• Synonyms: N,1-dimethyl-2-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2-dihydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9183092
• LogD (pH = 7.4): 0.9184403
• Log P: 0.91844195
• Molar Refractivity: 99.0774 cm^3
• Polarizability: 32.972244 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.71
• LOG S: -2.07
• Polar Surface Area: 60.13 Å^2
• Rotatable Bonds: 4