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

• ChemBase ID: 836508
• Molecular Formular: C17H20N6O3
• Molecular Mass: 356.3791
• Monoisotopic Mass: 356.15968853
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1n[nH]c(c1)COc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C17H20N6O3/c1-10(16-19-11(2)20-23-16)18-17(24)13-8-12(21-22-13)9-26-15-7-5-4-6-14(15)25-3/h4-8,10H,9H2,1-3H3,(H,18,24)(H,21,22)(H,19,20,23)
• InChIKey: ZRRWKZHTBFYZBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.761722
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.4825848
• LogD (pH = 7.4): 1.4649531
• Log P: 1.4831046
• Molar Refractivity: 96.6844 cm^3
• Polarizability: 35.638397 Å^3
• Polar Surface Area: 117.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.39
• LOG S: -2.77
• Polar Surface Area: 117.81 Å^2
• Rotatable Bonds: 7