8-chloro-2-(furan-2-yl)-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]quinoline-4-carboxamide

• ChemBase ID: 576278
• Molecular Formular: C21H19ClN4O2
• Molecular Mass: 394.85416
• Monoisotopic Mass: 394.11965355
• SMILES: n1c2c(c(C(=O)NC(c3cn(nc3)C)CC)cc1c1occc1)cccc2Cl
• Canonical SMILES: CCC(c1cnn(c1)C)NC(=O)c1cc(nc2c1cccc2Cl)c1ccco1
• InChI: InChI=1S/C21H19ClN4O2/c1-3-17(13-11-23-26(2)12-13)25-21(27)15-10-18(19-8-5-9-28-19)24-20-14(15)6-4-7-16(20)22/h4-12,17H,3H2,1-2H3,(H,25,27)
• InChIKey: SKPNAOMRQXNJGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(furan-2-yl)-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]quinoline-4-carboxamide
• IUPAC Traditional name: 8-chloro-2-(furan-2-yl)-N-[1-(1-methylpyrazol-4-yl)propyl]quinoline-4-carboxamide
• Synonyms: 8-chloro-2-(2-furyl)-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.00449
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.993938
• LogD (pH = 7.4): 3.9940135
• Log P: 3.9940145
• Molar Refractivity: 118.3731 cm^3
• Polarizability: 43.177082 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.24
• LOG S: -4.85
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5