N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)quinoline-4-carboxamide

• ChemBase ID: 661632
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)c1c2c(ncc1)cccc2)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccnc2c1cccc2)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C21H26N4O2/c1-5-25-16(3)19(15(2)23-25)14-24(12-13-27-4)21(26)18-10-11-22-20-9-7-6-8-17(18)20/h6-11H,5,12-14H2,1-4H3
• InChIKey: JODPJFHNZAZDRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.219245
• LogD (pH = 7.4): 2.2219553
• Log P: 2.22199
• Molar Refractivity: 117.9004 cm^3
• Polarizability: 41.364964 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.32
• LOG S: -3.86
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7