4-{[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase ID: 700948
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: c12c(CN3CCN(C(=O)c4[nH]ccc4)CC3)cccc1non2
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCN(CC1)Cc1cccc2c1non2
• InChI: InChI=1S/C16H17N5O2/c22-16(14-5-2-6-17-14)21-9-7-20(8-10-21)11-12-3-1-4-13-15(12)19-23-18-13/h1-6,17H,7-11H2
• InChIKey: CLGUSPBAVLDRLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-{[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: 4-{[4-(1H-pyrrol-2-ylcarbonyl)piperazin-1-yl]methyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.017190974
• LogD (pH = 7.4): 1.1220423
• Log P: 1.1927389
• Molar Refractivity: 86.3056 cm^3
• Polarizability: 33.11591 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.48
• LOG S: -2.36
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 3