6-chloro-N-(oxan-3-yl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase ID: 694733
• Molecular Formular: C18H17ClN4O2
• Molecular Mass: 356.80618
• Monoisotopic Mass: 356.10400348
• SMILES: c1(C(=O)NC2COCCC2)c2c(nc(c3c[nH]nc3)c1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)c1c[nH]nc1)C(=O)NC1CCCOC1
• InChI: InChI=1S/C18H17ClN4O2/c19-12-3-4-16-14(6-12)15(7-17(23-16)11-8-20-21-9-11)18(24)22-13-2-1-5-25-10-13/h3-4,6-9,13H,1-2,5,10H2,(H,20,21)(H,22,24)
• InChIKey: RRRROHIVCHOLJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(oxan-3-yl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC Traditional name: 6-chloro-N-(oxan-3-yl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• Synonyms: 6-chloro-2-(1H-pyrazol-4-yl)-N-(tetrahydro-2H-pyran-3-yl)quinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.20817
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.565055
• LogD (pH = 7.4): 2.5651028
• Log P: 2.5651102
• Molar Refractivity: 95.4655 cm^3
• Polarizability: 38.574303 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.08
• LOG S: -4.43
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 3