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

• ChemBase ID: 547285
• Molecular Formular: C18H23FN4O
• Molecular Mass: 330.3998232
• Monoisotopic Mass: 330.1855896
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)CNC)(C)C
• Canonical SMILES: CNCC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4O/c1-18(2)8-15(22-17(24)11-20-3)14-10-21-23(16(14)9-18)13-6-4-12(19)5-7-13/h4-7,10,15,20H,8-9,11H2,1-3H3,(H,22,24)
• InChIKey: BRVAUQWZKGZCOJ-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]-2-(methylamino)acetamide
• IUPAC Traditional name: N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-(methylamino)acetamide
• Synonyms: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(methylamino)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.299947
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9760625
• LogD (pH = 7.4): 0.58088624
• Log P: 1.9947846
• Molar Refractivity: 91.9246 cm^3
• Polarizability: 35.553673 Å^3
• Polar Surface Area: 58.95 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: 3.1
• LOG S: -4.26
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4