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

• ChemBase ID: 571272
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: C1(C(=O)NC2c3c(n(nc3)c3c(C)cccc3)CC(C2)(C)C)(CC1)C(=O)N
• Canonical SMILES: O=C(C1(CC1)C(=O)N)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C21H26N4O2/c1-13-6-4-5-7-16(13)25-17-11-20(2,3)10-15(14(17)12-23-25)24-19(27)21(8-9-21)18(22)26/h4-7,12,15H,8-11H2,1-3H3,(H2,22,26)(H,24,27)
• InChIKey: JFIWUKFBYDUSFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916824
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5775385
• LogD (pH = 7.4): 2.5776129
• Log P: 2.577614
• Molar Refractivity: 104.0547 cm^3
• Polarizability: 40.300896 Å^3
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.55
• LOG S: -4.05
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 4