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

• ChemBase ID: 858991
• Molecular Formular: C17H21FN4O
• Molecular Mass: 316.3732432
• Monoisotopic Mass: 316.16993953
• SMILES: c12c(C(NC(=O)CN)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: NCC(=O)NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F
• InChI: InChI=1S/C17H21FN4O/c1-17(2)7-14(21-16(23)9-19)13-10-20-22(15(13)8-17)12-5-3-4-11(18)6-12/h3-6,10,14H,7-9,19H2,1-2H3,(H,21,23)
• InChIKey: KFPDVZLBUBDXHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC Traditional name: 2-amino-N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide
• Synonyms: 2-amino-N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.26612
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.93046576
• LogD (pH = 7.4): 0.7528439
• Log P: 1.5622042
• Molar Refractivity: 87.15 cm^3
• Polarizability: 33.71716 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.86
• LOG S: -3.95
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3