2-(1-benzyl-1H-pyrazol-4-yl)-7-methoxy-N,N-dimethylquinoline-4-carboxamide

• ChemBase ID: 385886
• Molecular Formular: C23H22N4O2
• Molecular Mass: 386.44638
• Monoisotopic Mass: 386.17427596
• SMILES: c1(C(=O)N(C)C)c2c(nc(c3cn(nc3)Cc3ccccc3)c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C(=O)N(C)C)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C23H22N4O2/c1-26(2)23(28)20-12-21(25-22-11-18(29-3)9-10-19(20)22)17-13-24-27(15-17)14-16-7-5-4-6-8-16/h4-13,15H,14H2,1-3H3
• InChIKey: RKSUEYVMMYARRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-1H-pyrazol-4-yl)-7-methoxy-N,N-dimethylquinoline-4-carboxamide
• IUPAC Traditional name: 2-(1-benzylpyrazol-4-yl)-7-methoxy-N,N-dimethylquinoline-4-carboxamide
• Synonyms: 2-(1-benzyl-1H-pyrazol-4-yl)-7-methoxy-N,N-dimethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4565163
• LogD (pH = 7.4): 3.456629
• Log P: 3.4566305
• Molar Refractivity: 123.5945 cm^3
• Polarizability: 45.143997 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.28
• LOG S: -4.82
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5