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

• ChemBase ID: 688391
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 359.14812079
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)NCC1OCCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccc2c(c1)OCO2)NCC1CCCCO1
• InChI: InChI=1S/C18H21N3O5/c22-18(19-9-14-3-1-2-6-23-14)15-7-12(20-21-15)10-24-13-4-5-16-17(8-13)26-11-25-16/h4-5,7-8,14H,1-3,6,9-11H2,(H,19,22)(H,20,21)
• InChIKey: FNIUZTJSBAZTIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.111708
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7106857
• LogD (pH = 7.4): 1.7026428
• Log P: 1.7107906
• Molar Refractivity: 92.9244 cm^3
• Polarizability: 35.64867 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: 2.22
• LOG S: -4.37
• Polar Surface Area: 94.7 Å^2
• Rotatable Bonds: 6