N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 409395
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)NCC(n1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)C(CNC(=O)c1cc2CCCCc2n(c1=O)C)C
• InChI: InChI=1S/C19H26N4O2/c1-12-9-13(2)23(21-12)14(3)11-20-18(24)16-10-15-7-5-6-8-17(15)22(4)19(16)25/h9-10,14H,5-8,11H2,1-4H3,(H,20,24)
• InChIKey: JLQLFSOOHQGUGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.230618
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.167612
• LogD (pH = 7.4): 1.1703658
• Log P: 1.1704011
• Molar Refractivity: 110.3115 cm^3
• Polarizability: 36.925434 Å^3
• Polar Surface Area: 67.23 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: 1.73
• LOG S: -3.17
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 4