2-(1-phenyl-1H-pyrazol-4-yl)-4-(pyrrolidine-1-carbonyl)quinoline

• ChemBase ID: 779603
• Molecular Formular: C23H20N4O
• Molecular Mass: 368.4311
• Monoisotopic Mass: 368.16371128
• SMILES: c1(cn(nc1)c1ccccc1)c1nc2c(c(C(=O)N3CCCC3)c1)cccc2
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1cnn(c1)c1ccccc1)N1CCCC1
• InChI: InChI=1S/C23H20N4O/c28-23(26-12-6-7-13-26)20-14-22(25-21-11-5-4-10-19(20)21)17-15-24-27(16-17)18-8-2-1-3-9-18/h1-5,8-11,14-16H,6-7,12-13H2
• InChIKey: KXJOTNNZSZOYHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-phenyl-1H-pyrazol-4-yl)-4-(pyrrolidine-1-carbonyl)quinoline
• IUPAC Traditional name: 2-(1-phenylpyrazol-4-yl)-4-(pyrrolidine-1-carbonyl)quinoline
• Synonyms: 2-(1-phenyl-1H-pyrazol-4-yl)-4-(pyrrolidin-1-ylcarbonyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.953537
• LogD (pH = 7.4): 3.953584
• Log P: 3.9535847
• Molar Refractivity: 109.518 cm^3
• Polarizability: 44.56468 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.86
• LOG S: -5.18
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3