4-(2,3-dihydro-1H-isoindole-2-carbonyl)-8-methyl-2-(1H-pyrazol-4-yl)quinoline

• ChemBase ID: 829144
• Molecular Formular: C22H18N4O
• Molecular Mass: 354.40452
• Monoisotopic Mass: 354.14806122
• SMILES: N1(C(=O)c2c3c(nc(c4c[nH]nc4)c2)c(ccc3)C)Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1cc(nc2c1cccc2C)c1c[nH]nc1)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H18N4O/c1-14-5-4-8-18-19(9-20(25-21(14)18)17-10-23-24-11-17)22(27)26-12-15-6-2-3-7-16(15)13-26/h2-11H,12-13H2,1H3,(H,23,24)
• InChIKey: QUSDIWPCQTZWFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1H-isoindole-2-carbonyl)-8-methyl-2-(1H-pyrazol-4-yl)quinoline
• IUPAC Traditional name: 4-(1,3-dihydroisoindole-2-carbonyl)-8-methyl-2-(1H-pyrazol-4-yl)quinoline
• Synonyms: 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-8-methyl-2-(1H-pyrazol-4-yl)quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.383933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7551901
• LogD (pH = 7.4): 3.7552688
• Log P: 3.7552743
• Molar Refractivity: 105.5111 cm^3
• Polarizability: 41.9205 Å^3
• Polar Surface Area: 61.88 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: 3.88
• LOG S: -5.09
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2