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

• ChemBase ID: 334252
• Molecular Formular: C25H34N4O2
• Molecular Mass: 422.56306
• Monoisotopic Mass: 422.26817635
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)CCCN1C(=O)CCCC1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C)CCCN1CCCCC1=O
• InChI: InChI=1S/C25H34N4O2/c1-18-9-11-19(12-10-18)29-22-16-25(2,3)15-21(20(22)17-26-29)27-23(30)7-6-14-28-13-5-4-8-24(28)31/h9-12,17,21H,4-8,13-16H2,1-3H3,(H,27,30)
• InChIKey: SGWNFDSKMIHEJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.581613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1726158
• LogD (pH = 7.4): 3.1726909
• Log P: 3.1726918
• Molar Refractivity: 123.266 cm^3
• Polarizability: 47.667557 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.05
• LOG S: -5.87
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6