N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,6-dimethylquinoline-3-carboxamide

• ChemBase ID: 438777
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: c1(c(nc2c(c1)cc(cc2)C)C)C(=O)NCCc1c([nH]nc1C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H22N4O/c1-11-5-6-18-15(9-11)10-17(12(2)21-18)19(24)20-8-7-16-13(3)22-23-14(16)4/h5-6,9-10H,7-8H2,1-4H3,(H,20,24)(H,22,23)
• InChIKey: CKOHYWSTRJBYMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,6-dimethylquinoline-3-carboxamide
• IUPAC Traditional name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,6-dimethylquinoline-3-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,6-dimethylquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.558417
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4791427
• LogD (pH = 7.4): 2.4980137
• Log P: 2.498258
• Molar Refractivity: 96.3833 cm^3
• Polarizability: 36.92182 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: 2.55
• LOG S: -3.73
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4