3-{[2-(4-chloro-1-methyl-1H-indazol-3-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

• ChemBase ID: 753374
• Molecular Formular: C15H12ClN7O2
• Molecular Mass: 357.75448
• Monoisotopic Mass: 357.07410034
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)c1n(Cc2nc(on2)C(=O)N)ccn1
• Canonical SMILES: NC(=O)c1onc(n1)Cn1ccnc1c1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C15H12ClN7O2/c1-22-9-4-2-3-8(16)11(9)12(20-22)14-18-5-6-23(14)7-10-19-15(13(17)24)25-21-10/h2-6H,7H2,1H3,(H2,17,24)
• InChIKey: YMSXONHQEJSLOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(4-chloro-1-methyl-1H-indazol-3-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• IUPAC Traditional name: 3-{[2-(4-chloro-1-methylindazol-3-yl)imidazol-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• Synonyms: 3-{[2-(4-chloro-1-methyl-1H-indazol-3-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 34.756325 Å^3
• Polar Surface Area: 117.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.185852
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6057429
• LogD (pH = 7.4): 1.6811376
• Log P: 1.6822499
• Molar Refractivity: 111.97 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 117.65 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: 0.4
• LOG S: -2.15