8-methoxy-2-(1-methyl-1H-pyrazol-4-yl)-3-(1H-pyrazol-1-ylmethyl)quinoline

• ChemBase ID: 836435
• Molecular Formular: C18H17N5O
• Molecular Mass: 319.36048
• Monoisotopic Mass: 319.14331019
• SMILES: c1(c2nc3c(cc2Cn2nccc2)cccc3OC)cn(nc1)C
• Canonical SMILES: COc1cccc2c1nc(c(c2)Cn1cccn1)c1cnn(c1)C
• InChI: InChI=1S/C18H17N5O/c1-22-11-15(10-20-22)17-14(12-23-8-4-7-19-23)9-13-5-3-6-16(24-2)18(13)21-17/h3-11H,12H2,1-2H3
• InChIKey: HZVNNSPCVIQCJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-2-(1-methyl-1H-pyrazol-4-yl)-3-(1H-pyrazol-1-ylmethyl)quinoline
• IUPAC Traditional name: 8-methoxy-2-(1-methylpyrazol-4-yl)-3-(pyrazol-1-ylmethyl)quinoline
• Synonyms: 8-methoxy-2-(1-methyl-1H-pyrazol-4-yl)-3-(1H-pyrazol-1-ylmethyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5863004
• LogD (pH = 7.4): 2.5864956
• Log P: 2.586498
• Molar Refractivity: 113.6261 cm^3
• Polarizability: 37.186867 Å^3
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.3
• LOG S: -3.9
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 3