5-(3-methoxyphenoxymethyl)-N-(1H-1,2,4-triazol-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 713405
• Molecular Formular: C15H16N6O3
• Molecular Mass: 328.32594
• Monoisotopic Mass: 328.1283884
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)NCc1nc[nH]n1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCc1n[nH]cn1
• InChI: InChI=1S/C15H16N6O3/c1-23-11-3-2-4-12(6-11)24-8-10-5-13(20-19-10)15(22)16-7-14-17-9-18-21-14/h2-6,9H,7-8H2,1H3,(H,16,22)(H,19,20)(H,17,18,21)
• InChIKey: MHHWBOMOYFFXPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.608892
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.7203351
• LogD (pH = 7.4): 0.69493175
• Log P: 0.7207425
• Molar Refractivity: 87.7498 cm^3
• Polarizability: 32.054005 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: -0.83
• LOG S: -2.19
• Polar Surface Area: 117.81 Å^2
• Rotatable Bonds: 7