1-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 436045
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNC(=O)c1nn(c3c1CCCC3)C)ccc2
• InChI: InChI=1S/C21H24N4O2/c1-14-10-11-15-6-5-9-18(19(15)23-14)27-13-12-22-21(26)20-16-7-3-4-8-17(16)25(2)24-20/h5-6,9-11H,3-4,7-8,12-13H2,1-2H3,(H,22,26)
• InChIKey: NTEHJKHMPXUXNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.284872
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.00679
• LogD (pH = 7.4): 3.0106454
• Log P: 3.0106947
• Molar Refractivity: 115.1432 cm^3
• Polarizability: 40.553818 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.38
• LOG S: -3.89
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5