N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1H-pyrazol-1-yl)acetamide

• ChemBase ID: 510135
• Molecular Formular: C20H22FN5O
• Molecular Mass: 367.4199832
• Monoisotopic Mass: 367.18083857
• SMILES: c12c(C(NC(=O)Cn3nccc3)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F)Cn1cccn1
• InChI: InChI=1S/C20H22FN5O/c1-20(2)10-17(24-19(27)13-25-8-4-7-22-25)16-12-23-26(18(16)11-20)15-6-3-5-14(21)9-15/h3-9,12,17H,10-11,13H2,1-2H3,(H,24,27)
• InChIKey: IVOKUVNSTIFQEG-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]-2-(1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-(pyrazol-1-yl)acetamide
• Synonyms: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8853035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5885808
• LogD (pH = 7.4): 2.5887654
• Log P: 2.588769
• Molar Refractivity: 112.1926 cm^3
• Polarizability: 38.599712 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.42
• LOG S: -5.68
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4