N-[4-(1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1H-1,2,3-triazol-4-yl)phenyl]acetamide

• ChemBase ID: 356016
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: n1nc(cn1Cc1n[nH]c(c1)COC)c1ccc(NC(=O)C)cc1
• Canonical SMILES: COCc1[nH]nc(c1)Cn1nnc(c1)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C16H18N6O2/c1-11(23)17-13-5-3-12(4-6-13)16-9-22(21-20-16)8-14-7-15(10-24-2)19-18-14/h3-7,9H,8,10H2,1-2H3,(H,17,23)(H,18,19)
• InChIKey: VZEJDGHWUWQOCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1H-1,2,3-triazol-4-yl)phenyl]acetamide
• IUPAC Traditional name: N-[4-(1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1,2,3-triazol-4-yl)phenyl]acetamide
• Synonyms: N-[4-(1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1H-1,2,3-triazol-4-yl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.657255
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1967543
• LogD (pH = 7.4): 1.1969206
• Log P: 1.1969229
• Molar Refractivity: 102.168 cm^3
• Polarizability: 34.626316 Å^3
• Polar Surface Area: 97.72 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: 0.15
• LOG S: -3.02
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 6