N-[1-(cyclohex-1-en-1-yl)ethyl]-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide

• ChemBase ID: 531089
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)NC(C1=CCCCC1)C
• Canonical SMILES: O=C(Cn1[nH]c2c(c1=O)cccc2)NC(C1=CCCCC1)C
• InChI: InChI=1S/C17H21N3O2/c1-12(13-7-3-2-4-8-13)18-16(21)11-20-17(22)14-9-5-6-10-15(14)19-20/h5-7,9-10,12,19H,2-4,8,11H2,1H3,(H,18,21)
• InChIKey: QLLUQDYJURUVFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohex-1-en-1-yl)ethyl]-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide
• IUPAC Traditional name: N-[1-(cyclohex-1-en-1-yl)ethyl]-2-(3-oxo-1H-indazol-2-yl)acetamide
• Synonyms: N-(1-cyclohex-1-en-1-ylethyl)-2-(3-oxo-1,3-dihydro-2H-indazol-2-yl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 66.89 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 2
• Log P: 2.62
• LOG S: -3.62

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.04956
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9243343
• LogD (pH = 7.4): 2.9235141
• Log P: 2.9244688
• Molar Refractivity: 87.396 cm^3
• Polarizability: 32.2236 Å^3
• Polar Surface Area: 61.44 Å^2