2,8-dimethyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinoline-4-carboxamide

• ChemBase ID: 725052
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: C(=O)(c1c2c(nc(c1)C)c(ccc2)C)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(NC(=O)c1cc(C)nc2c1cccc2C)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C19H22N4O/c1-11-6-5-7-16-17(10-13(3)20-18(11)16)19(24)21-12(2)8-15-9-14(4)22-23-15/h5-7,9-10,12H,8H2,1-4H3,(H,21,24)(H,22,23)
• InChIKey: GDPSHSCNEHGHPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-dimethyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinoline-4-carboxamide
• IUPAC Traditional name: 2,8-dimethyl-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]quinoline-4-carboxamide
• Synonyms: 2,8-dimethyl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.769862
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4010365
• LogD (pH = 7.4): 2.4065015
• Log P: 2.4065716
• Molar Refractivity: 95.6403 cm^3
• Polarizability: 37.005833 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.8
• LOG S: -3.94
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4