4-(2,3-dihydro-1H-isoindole-2-carbonyl)-7-methoxy-2-(1H-pyrazol-4-yl)quinoline

• ChemBase ID: 352644
• Molecular Formular: C22H18N4O2
• Molecular Mass: 370.40392
• Monoisotopic Mass: 370.14297584
• SMILES: N1(C(=O)c2c3c(nc(c4c[nH]nc4)c2)cc(cc3)OC)Cc2c(C1)cccc2
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C(=O)N1Cc2c(C1)cccc2)c1c[nH]nc1
• InChI: InChI=1S/C22H18N4O2/c1-28-17-6-7-18-19(9-20(25-21(18)8-17)16-10-23-24-11-16)22(27)26-12-14-4-2-3-5-15(14)13-26/h2-11H,12-13H2,1H3,(H,23,24)
• InChIKey: VIZVZSFFNAHFJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1H-isoindole-2-carbonyl)-7-methoxy-2-(1H-pyrazol-4-yl)quinoline
• IUPAC Traditional name: 4-(1,3-dihydroisoindole-2-carbonyl)-7-methoxy-2-(1H-pyrazol-4-yl)quinoline
• Synonyms: 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-7-methoxy-2-(1H-pyrazol-4-yl)quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.253606
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0840514
• LogD (pH = 7.4): 3.0841742
• Log P: 3.0841818
• Molar Refractivity: 106.9331 cm^3
• Polarizability: 42.636295 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.59
• LOG S: -4.97
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3