N-{5-[3-(pyrazin-2-yl)-1H-pyrazol-1-yl]quinolin-8-yl}acetamide

• ChemBase ID: 794004
• Molecular Formular: C18H14N6O
• Molecular Mass: 330.34336
• Monoisotopic Mass: 330.1229091
• SMILES: n1(nc(cc1)c1nccnc1)c1c2c(c(NC(=O)C)cc1)nccc2
• Canonical SMILES: CC(=O)Nc1ccc(c2c1nccc2)n1ccc(n1)c1cnccn1
• InChI: InChI=1S/C18H14N6O/c1-12(25)22-15-4-5-17(13-3-2-7-21-18(13)15)24-10-6-14(23-24)16-11-19-8-9-20-16/h2-11H,1H3,(H,22,25)
• InChIKey: TXZSMLDPAJEGRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[3-(pyrazin-2-yl)-1H-pyrazol-1-yl]quinolin-8-yl}acetamide
• IUPAC Traditional name: N-{5-[3-(pyrazin-2-yl)pyrazol-1-yl]quinolin-8-yl}acetamide
• Synonyms: N-[5-(3-pyrazin-2-yl-1H-pyrazol-1-yl)quinolin-8-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.044813
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.435979
• LogD (pH = 7.4): 1.4379839
• Log P: 1.4380105
• Molar Refractivity: 93.2824 cm^3
• Polarizability: 38.113644 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.27
• LOG S: -3.55
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 3