2-hydroxy-5-{[4-(thiophen-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}benzoic acid

• ChemBase ID: 707871
• Molecular Formular: C18H17N3O3S
• Molecular Mass: 355.41088
• Monoisotopic Mass: 355.09906242
• SMILES: c12C(N(Cc3cc(C(=O)O)c(cc3)O)CCc1[nH]cn2)c1cscc1
• Canonical SMILES: OC(=O)c1cc(ccc1O)CN1CCc2c(C1c1cscc1)nc[nH]2
• InChI: InChI=1S/C18H17N3O3S/c22-15-2-1-11(7-13(15)18(23)24)8-21-5-3-14-16(20-10-19-14)17(21)12-4-6-25-9-12/h1-2,4,6-7,9-10,17,22H,3,5,8H2,(H,19,20)(H,23,24)
• InChIKey: DJXFLLQPFHTXNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-{[4-(thiophen-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-{[4-(thiophen-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}benzoic acid
• Synonyms: 2-hydroxy-5-{[4-(3-thienyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Polarizability: 36.021355 Å^3
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.2769365
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4441888
• LogD (pH = 7.4): 0.78228974
• Log P: 1.4500415
• Molar Refractivity: 95.6442 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 3
• Log P: 1.96
• LOG S: -2.88