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

• ChemBase ID: 475353
• Molecular Formular: C17H15N3O4S
• Molecular Mass: 357.3837
• Monoisotopic Mass: 357.07832698
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccc2c(c1)OCO2)NCc1cccs1
• InChI: InChI=1S/C17H15N3O4S/c21-17(18-8-13-2-1-5-25-13)14-6-11(19-20-14)9-22-12-3-4-15-16(7-12)24-10-23-15/h1-7H,8-10H2,(H,18,21)(H,19,20)
• InChIKey: XRHQORWPXRHNMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.107814
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4848816
• LogD (pH = 7.4): 2.476767
• Log P: 2.4849875
• Molar Refractivity: 91.5712 cm^3
• Polarizability: 34.72703 Å^3
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.77
• LOG S: -4.88
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 6