N-cycloheptyl-2-(1-ethyl-1H-pyrazol-4-yl)-N-methylquinoline-4-carboxamide

• ChemBase ID: 607326
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: C(=O)(c1cc(c2cn(nc2)CC)nc2c1cccc2)N(C1CCCCCC1)C
• Canonical SMILES: CCn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N(C1CCCCCC1)C
• InChI: InChI=1S/C23H28N4O/c1-3-27-16-17(15-24-27)22-14-20(19-12-8-9-13-21(19)25-22)23(28)26(2)18-10-6-4-5-7-11-18/h8-9,12-16,18H,3-7,10-11H2,1-2H3
• InChIKey: WURWMHKJTCZOPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-2-(1-ethyl-1H-pyrazol-4-yl)-N-methylquinoline-4-carboxamide
• IUPAC Traditional name: N-cycloheptyl-2-(1-ethylpyrazol-4-yl)-N-methylquinoline-4-carboxamide
• Synonyms: N-cycloheptyl-2-(1-ethyl-1H-pyrazol-4-yl)-N-methylquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4904065
• LogD (pH = 7.4): 4.4904747
• Log P: 4.4904757
• Molar Refractivity: 122.8825 cm^3
• Polarizability: 45.215797 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.41
• LOG S: -5.71
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4