2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 852044
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: n1(nc(c(c1C)c1cc2c(OCCO2)cc1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1nc(c(c1C)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C15H17N3O3/c1-9-15(10(2)18(17-9)8-14(16)19)11-3-4-12-13(7-11)21-6-5-20-12/h3-4,7H,5-6,8H2,1-2H3,(H2,16,19)
• InChIKey: JWPQMIINSGPIGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethylpyrazol-1-yl]acetamide
• Synonyms: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl-1H-pyrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.364208
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56218415
• LogD (pH = 7.4): 0.5634202
• Log P: 0.563436
• Molar Refractivity: 88.703 cm^3
• Polarizability: 30.804321 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -2.28
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 3