2-(4,5-dichloro-2-methyl-1H-imidazol-1-yl)-N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]acetamide

• ChemBase ID: 493392
• Molecular Formular: C11H14Cl2N6O
• Molecular Mass: 317.17446
• Monoisotopic Mass: 316.06061446
• SMILES: n1(c(c(nc1C)Cl)Cl)CC(=O)Nc1nnn(c1)C(C)C
• Canonical SMILES: O=C(Cn1c(C)nc(c1Cl)Cl)Nc1nnn(c1)C(C)C
• InChI: InChI=1S/C11H14Cl2N6O/c1-6(2)19-4-8(16-17-19)15-9(20)5-18-7(3)14-10(12)11(18)13/h4,6H,5H2,1-3H3,(H,15,20)
• InChIKey: MBBRSHDTTIREGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dichloro-2-methyl-1H-imidazol-1-yl)-N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]acetamide
• IUPAC Traditional name: 2-(4,5-dichloro-2-methylimidazol-1-yl)-N-(1-isopropyl-1,2,3-triazol-4-yl)acetamide
• Synonyms: 2-(4,5-dichloro-2-methyl-1H-imidazol-1-yl)-N-(1-isopropyl-1H-1,2,3-triazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.860535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6671983
• LogD (pH = 7.4): 1.6717013
• Log P: 1.6719037
• Molar Refractivity: 90.1254 cm^3
• Polarizability: 28.827408 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.95
• LOG S: -2.33
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4