5-(2-methoxyphenoxymethyl)-N-(thiophen-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 460292
• Molecular Formular: C17H17N3O3S
• Molecular Mass: 343.40018
• Monoisotopic Mass: 343.09906242
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NCc1sccc1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NCc1cccs1
• InChI: InChI=1S/C17H17N3O3S/c1-22-15-6-2-3-7-16(15)23-11-12-9-14(20-19-12)17(21)18-10-13-5-4-8-24-13/h2-9H,10-11H2,1H3,(H,18,21)(H,19,20)
• InChIKey: ROTAANHEPLFAIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.107768
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7039769
• LogD (pH = 7.4): 2.6958613
• Log P: 2.7040827
• Molar Refractivity: 92.2675 cm^3
• Polarizability: 34.731606 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.59
• LOG S: -3.06
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 7