N-[1-(1H-pyrazol-1-yl)propan-2-yl]-2-(pyridin-4-yl)quinoline-4-carboxamide

• ChemBase ID: 572953
• Molecular Formular: C21H19N5O
• Molecular Mass: 357.40846
• Monoisotopic Mass: 357.15896025
• SMILES: c1(C(=O)NC(Cn2nccc2)C)cc(nc2c1cccc2)c1ccncc1
• Canonical SMILES: CC(NC(=O)c1cc(nc2c1cccc2)c1ccncc1)Cn1cccn1
• InChI: InChI=1S/C21H19N5O/c1-15(14-26-12-4-9-23-26)24-21(27)18-13-20(16-7-10-22-11-8-16)25-19-6-3-2-5-17(18)19/h2-13,15H,14H2,1H3,(H,24,27)
• InChIKey: HCSIXZDGYWWMAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-pyrazol-1-yl)propan-2-yl]-2-(pyridin-4-yl)quinoline-4-carboxamide
• IUPAC Traditional name: N-[1-(pyrazol-1-yl)propan-2-yl]-2-(pyridin-4-yl)quinoline-4-carboxamide
• Synonyms: N-[1-methyl-2-(1H-pyrazol-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.332731
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6480796
• LogD (pH = 7.4): 2.6665344
• Log P: 2.666776
• Molar Refractivity: 113.9729 cm^3
• Polarizability: 41.808517 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -4.27
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5