N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]furan-2-carboxamide

• ChemBase ID: 483380
• Molecular Formular: C20H20FN3O2
• Molecular Mass: 353.3901032
• Monoisotopic Mass: 353.15395512
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)c1occc1)(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1ccco1
• InChI: InChI=1S/C20H20FN3O2/c1-20(2)10-16(23-19(25)18-4-3-9-26-18)15-12-22-24(17(15)11-20)14-7-5-13(21)6-8-14/h3-9,12,16H,10-11H2,1-2H3,(H,23,25)
• InChIKey: ISBHNBGDEJKYQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0157385
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4006793
• LogD (pH = 7.4): 3.4007542
• Log P: 3.4007552
• Molar Refractivity: 96.8517 cm^3
• Polarizability: 36.609478 Å^3
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.18
• LOG S: -6.05
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 3