3-{[4-(benzenesulfonyl)piperazin-1-yl]methyl}-5-methoxy-1H-indazole

• ChemBase ID: 521488
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: S(=O)(=O)(N1CCN(Cc2n[nH]c3c2cc(cc3)OC)CC1)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H22N4O3S/c1-26-15-7-8-18-17(13-15)19(21-20-18)14-22-9-11-23(12-10-22)27(24,25)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3,(H,20,21)
• InChIKey: ZHHPOBPXYJONNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(benzenesulfonyl)piperazin-1-yl]methyl}-5-methoxy-1H-indazole
• IUPAC Traditional name: 3-{[4-(benzenesulfonyl)piperazin-1-yl]methyl}-5-methoxy-1H-indazole
• Synonyms: 5-methoxy-3-{[4-(phenylsulfonyl)-1-piperazinyl]methyl}-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.078341
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7160918
• LogD (pH = 7.4): 1.843188
• Log P: 1.845084
• Molar Refractivity: 104.6281 cm^3
• Polarizability: 42.021873 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.58
• LOG S: -3.21
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4