N-(2-methoxyphenyl)-3-[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]propanamide

• ChemBase ID: 855136
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: c1(nnn(c1)CCC(=O)Nc1c(OC)cccc1)c1n(ccn1)C
• Canonical SMILES: COc1ccccc1NC(=O)CCn1nnc(c1)c1nccn1C
• InChI: InChI=1S/C16H18N6O2/c1-21-10-8-17-16(21)13-11-22(20-19-13)9-7-15(23)18-12-5-3-4-6-14(12)24-2/h3-6,8,10-11H,7,9H2,1-2H3,(H,18,23)
• InChIKey: XCLBMCJLLHIFHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyphenyl)-3-[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]propanamide
• IUPAC Traditional name: N-(2-methoxyphenyl)-3-[4-(1-methylimidazol-2-yl)-1,2,3-triazol-1-yl]propanamide
• Synonyms: N-(2-methoxyphenyl)-3-[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.440873
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4588195
• LogD (pH = 7.4): 1.5267262
• Log P: 1.5276834
• Molar Refractivity: 111.424 cm^3
• Polarizability: 33.96908 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.03
• LOG S: -2.86
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 6