N,2,7,8-tetramethyl-N-[2-(1H-pyrazol-4-yl)ethyl]quinoline-4-carboxamide

• ChemBase ID: 842594
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: c1(C(=O)N(CCc2c[nH]nc2)C)c2c(nc(c1)C)c(c(cc2)C)C
• Canonical SMILES: Cc1cc(C(=O)N(CCc2c[nH]nc2)C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C19H22N4O/c1-12-5-6-16-17(9-13(2)22-18(16)14(12)3)19(24)23(4)8-7-15-10-20-21-11-15/h5-6,9-11H,7-8H2,1-4H3,(H,20,21)
• InChIKey: SSSQULYEWBWEFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2,7,8-tetramethyl-N-[2-(1H-pyrazol-4-yl)ethyl]quinoline-4-carboxamide
• IUPAC Traditional name: N,2,7,8-tetramethyl-N-[2-(1H-pyrazol-4-yl)ethyl]quinoline-4-carboxamide
• Synonyms: N,2,7,8-tetramethyl-N-[2-(1H-pyrazol-4-yl)ethyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.29559
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8948832
• LogD (pH = 7.4): 2.9043026
• Log P: 2.9044242
• Molar Refractivity: 96.58 cm^3
• Polarizability: 37.00692 Å^3
• Polar Surface Area: 61.88 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: 2.2
• LOG S: -3.43
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4