N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase ID: 453262
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)NCCn1nnc(c1)C
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCCn1nnc(c1)C
• InChI: InChI=1S/C16H18N6O/c1-13-11-22(20-19-13)10-8-17-15(23)12-21-9-7-18-16(21)14-5-3-2-4-6-14/h2-7,9,11H,8,10,12H2,1H3,(H,17,23)
• InChIKey: CSYXCHNZOXFNQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: N-[2-(4-methyl-1,2,3-triazol-1-yl)ethyl]-2-(2-phenylimidazol-1-yl)acetamide
• Synonyms: N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.122452
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41562033
• LogD (pH = 7.4): 0.95932776
• Log P: 0.9780141
• Molar Refractivity: 107.7555 cm^3
• Polarizability: 33.27195 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.16
• LOG S: -2.45
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6