7-methoxy-4-methyl-2-(1H-pyrazol-4-yl)quinoline

• ChemBase ID: 608937
• Molecular Formular: C14H13N3O
• Molecular Mass: 239.27252
• Monoisotopic Mass: 239.10586205
• SMILES: n1c(c2c[nH]nc2)cc(c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C)c1c[nH]nc1
• InChI: InChI=1S/C14H13N3O/c1-9-5-13(10-7-15-16-8-10)17-14-6-11(18-2)3-4-12(9)14/h3-8H,1-2H3,(H,15,16)
• InChIKey: CVXQVHASBONDLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-4-methyl-2-(1H-pyrazol-4-yl)quinoline
• IUPAC Traditional name: 7-methoxy-4-methyl-2-(1H-pyrazol-4-yl)quinoline
• Synonyms: 7-methoxy-4-methyl-2-(1H-pyrazol-4-yl)quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.424003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8020482
• LogD (pH = 7.4): 2.823624
• Log P: 2.8239102
• Molar Refractivity: 69.9353 cm^3
• Polarizability: 29.060324 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -3.43
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 2