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

• ChemBase ID: 507885
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H21N3O4/c1-3-4-7-20(2)17(21)14-8-12(18-19-14)10-22-13-5-6-15-16(9-13)24-11-23-15/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,18,19)
• InChIKey: RQFOYRZAJAGDIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.088466
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3951957
• LogD (pH = 7.4): 2.3943408
• Log P: 2.3952081
• Molar Refractivity: 88.839 cm^3
• Polarizability: 33.80283 Å^3
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.26
• LOG S: -3.24
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 5