3-[4-(quinolin-6-yl)-1H-pyrazol-1-yl]propanamide

• ChemBase ID: 553406
• Molecular Formular: C15H14N4O
• Molecular Mass: 266.29786
• Monoisotopic Mass: 266.11676109
• SMILES: c1(cn(nc1)CCC(=O)N)c1cc2c(nccc2)cc1
• Canonical SMILES: NC(=O)CCn1ncc(c1)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C15H14N4O/c16-15(20)5-7-19-10-13(9-18-19)11-3-4-14-12(8-11)2-1-6-17-14/h1-4,6,8-10H,5,7H2,(H2,16,20)
• InChIKey: ZPUJJZUTEYIMOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(quinolin-6-yl)-1H-pyrazol-1-yl]propanamide
• IUPAC Traditional name: 3-[4-(quinolin-6-yl)pyrazol-1-yl]propanamide
• Synonyms: 3-(4-quinolin-6-yl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.341255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0838851
• LogD (pH = 7.4): 1.1136451
• Log P: 1.1140393
• Molar Refractivity: 86.6251 cm^3
• Polarizability: 31.479126 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.9
• LOG S: -1.91
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 4