N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methoxypropanamide

• ChemBase ID: 766220
• Molecular Formular: C19H24FN3O2
• Molecular Mass: 345.4111632
• Monoisotopic Mass: 345.18525524
• SMILES: c12c(C(NC(=O)CCOC)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: COCCC(=O)NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F
• InChI: InChI=1S/C19H24FN3O2/c1-19(2)10-16(22-18(24)7-8-25-3)15-12-21-23(17(15)11-19)14-6-4-5-13(20)9-14/h4-6,9,12,16H,7-8,10-11H2,1-3H3,(H,22,24)
• InChIKey: ITSXDKLZABLCEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methoxypropanamide
• IUPAC Traditional name: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-methoxypropanamide
• Synonyms: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.741337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5491495
• LogD (pH = 7.4): 2.5492244
• Log P: 2.5492253
• Molar Refractivity: 94.9431 cm^3
• Polarizability: 36.57268 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.31
• LOG S: -4.98
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4