1-(benzenesulfonyl)-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazine

• ChemBase ID: 564274
• Molecular Formular: C17H21N5O3S
• Molecular Mass: 375.44534
• Monoisotopic Mass: 375.13651056
• SMILES: S(=O)(=O)(N1CCN(C(=O)C2c3nc[nH]c3CCN2)CC1)c1ccccc1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H21N5O3S/c23-17(16-15-14(6-7-18-16)19-12-20-15)21-8-10-22(11-9-21)26(24,25)13-4-2-1-3-5-13/h1-5,12,16,18H,6-11H2,(H,19,20)
• InChIKey: WLYLBIRZYDIBET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazine
• IUPAC Traditional name: 1-(benzenesulfonyl)-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazine
• Synonyms: 4-{[4-(phenylsulfonyl)-1-piperazinyl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.888797
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.724259
• LogD (pH = 7.4): -0.5617233
• Log P: -0.45590895
• Molar Refractivity: 96.7031 cm^3
• Polarizability: 37.98887 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.5
• LOG S: -2.82
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 2