N-[2-(1H-pyrazol-1-yl)ethyl]quinoline-2-carboxamide

• ChemBase ID: 499468
• Molecular Formular: C15H14N4O
• Molecular Mass: 266.29786
• Monoisotopic Mass: 266.11676109
• SMILES: n1c(C(=O)NCCn2nccc2)ccc2c1cccc2
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)NCCn1cccn1
• InChI: InChI=1S/C15H14N4O/c20-15(16-9-11-19-10-3-8-17-19)14-7-6-12-4-1-2-5-13(12)18-14/h1-8,10H,9,11H2,(H,16,20)
• InChIKey: JMSNIJVMRWTEOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.993808
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8205109
• LogD (pH = 7.4): 1.8206464
• Log P: 1.8206481
• Molar Refractivity: 86.5748 cm^3
• Polarizability: 29.871355 Å^3
• Polar Surface Area: 59.81 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: 1.4
• LOG S: -2.34
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4