5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 659055
• Molecular Formular: C17H18N6O4
• Molecular Mass: 370.36262
• Monoisotopic Mass: 370.13895309
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1n[nH]c(c1)COc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccc2c(c1)OCO2)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C17H18N6O4/c1-9(16-19-10(2)20-23-16)18-17(24)13-5-11(21-22-13)7-25-12-3-4-14-15(6-12)27-8-26-14/h3-6,9H,7-8H2,1-2H3,(H,18,24)(H,21,22)(H,19,20,23)
• InChIKey: MZFPLAWIEXKWFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.761743
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.3657669
• LogD (pH = 7.4): 1.3481367
• Log P: 1.3662875
• Molar Refractivity: 95.9881 cm^3
• Polarizability: 35.643356 Å^3
• Polar Surface Area: 127.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.35
• LOG S: -2.91
• Polar Surface Area: 127.04 Å^2
• Rotatable Bonds: 6