3-(4-methyl-1H-pyrazol-1-yl)quinoline

• ChemBase ID: 651032
• Molecular Formular: C13H11N3
• Molecular Mass: 209.24654
• Monoisotopic Mass: 209.09529737
• SMILES: n1(ncc(c1)C)c1cc2c(nc1)cccc2
• Canonical SMILES: Cc1cnn(c1)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C13H11N3/c1-10-7-15-16(9-10)12-6-11-4-2-3-5-13(11)14-8-12/h2-9H,1H3
• InChIKey: IBKPUJQAULEVCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1H-pyrazol-1-yl)quinoline
• IUPAC Traditional name: 3-(4-methylpyrazol-1-yl)quinoline
• Synonyms: 3-(4-methyl-1H-pyrazol-1-yl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7145445
• LogD (pH = 7.4): 2.7299402
• Log P: 2.7301404
• Molar Refractivity: 63.3822 cm^3
• Polarizability: 25.880272 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.16
• LOG S: -3.43
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1