N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)butanamide

• ChemBase ID: 784554
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)CCC)(C)C
• Canonical SMILES: CCCC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-4-8-18(23)21-16-11-19(2,3)12-17-15(16)13-20-22(17)14-9-6-5-7-10-14/h5-7,9-10,13,16H,4,8,11-12H2,1-3H3,(H,21,23)
• InChIKey: FGINJRNPHHZSLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)butanamide
• IUPAC Traditional name: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)butanamide
• Synonyms: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.627251
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4886608
• LogD (pH = 7.4): 3.4887357
• Log P: 3.4887366
• Molar Refractivity: 92.8018 cm^3
• Polarizability: 36.230755 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.84
• LOG S: -5.26
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2