2,3,6-trimethyl-N-[2-(1H-pyrazol-4-yl)ethyl]quinoline-4-carboxamide

• ChemBase ID: 674253
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCCc1c[nH]nc1
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NCCc1c[nH]nc1)c(c(n2)C)C
• InChI: InChI=1S/C18H20N4O/c1-11-4-5-16-15(8-11)17(12(2)13(3)22-16)18(23)19-7-6-14-9-20-21-10-14/h4-5,8-10H,6-7H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: LBVZCNOMAUBBSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trimethyl-N-[2-(1H-pyrazol-4-yl)ethyl]quinoline-4-carboxamide
• IUPAC Traditional name: 2,3,6-trimethyl-N-[2-(1H-pyrazol-4-yl)ethyl]quinoline-4-carboxamide
• Synonyms: 2,3,6-trimethyl-N-[2-(1H-pyrazol-4-yl)ethyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.270649
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6673155
• LogD (pH = 7.4): 2.6805763
• Log P: 2.680748
• Molar Refractivity: 91.6833 cm^3
• Polarizability: 35.161755 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.45
• LOG S: -3.54
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4