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

• ChemBase ID: 585448
• Molecular Formular: C18H18N4O5
• Molecular Mass: 370.35932
• Monoisotopic Mass: 370.1277197
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)n[nH]c(c1)COc1cc2c(OCO2)cc1
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)C(c1nocc1)C
• InChI: InChI=1S/C18H18N4O5/c1-11(14-5-6-27-21-14)22(2)18(23)15-7-12(19-20-15)9-24-13-3-4-16-17(8-13)26-10-25-16/h3-8,11H,9-10H2,1-2H3,(H,19,20)
• InChIKey: WSYVXSVHCPJTSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 35.76969 Å^3
• Polar Surface Area: 102.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.076901
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8105512
• LogD (pH = 7.4): 1.8096731
• Log P: 1.8105637
• Molar Refractivity: 94.9917 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 102.71 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 1
• Log P: 1.15
• LOG S: -3.01