5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-ethyl-N-(oxan-4-yl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 646755
• Molecular Formular: C19H23N3O5
• Molecular Mass: 373.40302
• Monoisotopic Mass: 373.16377085
• SMILES: c1(C(=O)N(C2CCOCC2)CC)n[nH]c(c1)COc1cc2c(OCO2)cc1
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)C1CCOCC1
• InChI: InChI=1S/C19H23N3O5/c1-2-22(14-5-7-24-8-6-14)19(23)16-9-13(20-21-16)11-25-15-3-4-17-18(10-15)27-12-26-17/h3-4,9-10,14H,2,5-8,11-12H2,1H3,(H,20,21)
• InChIKey: WQDCCYLMNACOOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-ethyl-N-(oxan-4-yl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-ethyl-N-(oxan-4-yl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-ethyl-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.079904
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3892907
• LogD (pH = 7.4): 1.3884186
• Log P: 1.3893031
• Molar Refractivity: 98.1895 cm^3
• Polarizability: 37.478455 Å^3
• Polar Surface Area: 85.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.46
• LOG S: -2.31
• Polar Surface Area: 85.91 Å^2
• Rotatable Bonds: 6