N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclobutanecarboxamide

• ChemBase ID: 432875
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: n1(c2c(C(NC(=O)C3CCC3)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(C1CCC1)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C21H27N3O/c1-14-7-4-5-10-18(14)24-19-12-21(2,3)11-17(16(19)13-22-24)23-20(25)15-8-6-9-15/h4-5,7,10,13,15,17H,6,8-9,11-12H2,1-3H3,(H,23,25)
• InChIKey: WNYBJMMGFBMSMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclobutanecarboxamide
• IUPAC Traditional name: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]cyclobutanecarboxamide
• Synonyms: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.570343
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0813427
• LogD (pH = 7.4): 4.0814176
• Log P: 4.0814185
• Molar Refractivity: 100.6153 cm^3
• Polarizability: 39.106125 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.2
• LOG S: -5.75
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3