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

• ChemBase ID: 821994
• Molecular Formular: C17H16N4O5
• Molecular Mass: 356.33274
• Monoisotopic Mass: 356.11206963
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N(Cc1nocc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)Cc1nocc1
• InChI: InChI=1S/C17H16N4O5/c1-21(8-11-4-5-26-20-11)17(22)14-6-12(18-19-14)9-23-13-2-3-15-16(7-13)25-10-24-15/h2-7H,8-10H2,1H3,(H,18,19)
• InChIKey: RXLZWMMOBMBYKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.080948
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.241787
• LogD (pH = 7.4): 1.2409171
• Log P: 1.2417994
• Molar Refractivity: 90.4978 cm^3
• Polarizability: 33.944725 Å^3
• Polar Surface Area: 102.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.84
• LOG S: -2.84
• Polar Surface Area: 102.71 Å^2
• Rotatable Bonds: 6