N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 780447
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCC1c2c(N(C(=O)C1)C)cccc2
• Canonical SMILES: O=C1CC(CNC(=O)c2n[nH]c3c2CCC3)c2c(N1C)cccc2
• InChI: InChI=1S/C18H20N4O2/c1-22-15-8-3-2-5-12(15)11(9-16(22)23)10-19-18(24)17-13-6-4-7-14(13)20-21-17/h2-3,5,8,11H,4,6-7,9-10H2,1H3,(H,19,24)(H,20,21)
• InChIKey: KCNCZHPUFAFQCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.046232
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3369277
• LogD (pH = 7.4): 1.3369309
• Log P: 1.336932
• Molar Refractivity: 91.702 cm^3
• Polarizability: 33.902355 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.97
• LOG S: -2.39
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3