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

• ChemBase ID: 727986
• Molecular Formular: C17H19N3O5
• Molecular Mass: 345.34986
• Monoisotopic Mass: 345.13247072
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)NCC1COCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccc2c(c1)OCO2)NCC1COCC1
• InChI: InChI=1S/C17H19N3O5/c21-17(18-7-11-3-4-22-8-11)14-5-12(19-20-14)9-23-13-1-2-15-16(6-13)25-10-24-15/h1-2,5-6,11H,3-4,7-10H2,(H,18,21)(H,19,20)
• InChIKey: QCGVZHPWCWQVQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.114026
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8663035
• LogD (pH = 7.4): 0.858303
• Log P: 0.8664079
• Molar Refractivity: 88.6624 cm^3
• Polarizability: 33.82035 Å^3
• Polar Surface Area: 94.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.14
• LOG S: -2.91
• Polar Surface Area: 94.7 Å^2
• Rotatable Bonds: 6