3-[(4-methylpiperazin-1-yl)sulfonyl]-5-{pyrazolo[1,5-a]pyridin-7-yl}benzoic acid

• ChemBase ID: 669103
• Molecular Formular: C19H20N4O4S
• Molecular Mass: 400.4515
• Monoisotopic Mass: 400.12052614
• SMILES: S(=O)(=O)(c1cc(c2n3c(ccn3)ccc2)cc(C(=O)O)c1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc(cc(c1)c1cccc2n1ncc2)C(=O)O
• InChI: InChI=1S/C19H20N4O4S/c1-21-7-9-22(10-8-21)28(26,27)17-12-14(11-15(13-17)19(24)25)18-4-2-3-16-5-6-20-23(16)18/h2-6,11-13H,7-10H2,1H3,(H,24,25)
• InChIKey: ZNLJYTNKRVACNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylpiperazin-1-yl)sulfonyl]-5-{pyrazolo[1,5-a]pyridin-7-yl}benzoic acid
• IUPAC Traditional name: 3-(4-methylpiperazin-1-ylsulfonyl)-5-{pyrazolo[1,5-a]pyridin-7-yl}benzoic acid
• Synonyms: 3-[(4-methylpiperazin-1-yl)sulfonyl]-5-pyrazolo[1,5-a]pyridin-7-ylbenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5473409
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7009965
• LogD (pH = 7.4): -1.6565799
• Log P: -0.63716894
• Molar Refractivity: 116.2492 cm^3
• Polarizability: 42.49509 Å^3
• Polar Surface Area: 95.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.98
• LOG S: -4.66
• Polar Surface Area: 95.22 Å^2
• Rotatable Bonds: 3