2-(4,5-dichloro-1H-imidazol-1-yl)-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 330864
• Molecular Formular: C15H13Cl2N5O
• Molecular Mass: 350.20262
• Monoisotopic Mass: 349.04971542
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)Cn1c(c(nc1)Cl)Cl
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccc1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C15H13Cl2N5O/c1-21-12(7-11(20-21)10-5-3-2-4-6-10)19-13(23)8-22-9-18-14(16)15(22)17/h2-7,9H,8H2,1H3,(H,19,23)
• InChIKey: KTHWOEKINFGUIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dichloro-1H-imidazol-1-yl)-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC Traditional name: 2-(4,5-dichloroimidazol-1-yl)-N-(2-methyl-5-phenylpyrazol-3-yl)acetamide
• Synonyms: 2-(4,5-dichloro-1H-imidazol-1-yl)-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.029312
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.682766
• LogD (pH = 7.4): 2.6842215
• Log P: 2.684241
• Molar Refractivity: 101.8643 cm^3
• Polarizability: 35.03424 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.73
• LOG S: -4.08
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4