5-(1,3-benzothiazole-6-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 728643
• Molecular Formular: C15H12N4O3S
• Molecular Mass: 328.34578
• Monoisotopic Mass: 328.06301126
• SMILES: N1(C(=O)c2cc3scnc3cc2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C15H12N4O3S/c20-14(8-1-2-9-13(3-8)23-7-18-9)19-5-11-10(16-6-17-11)4-12(19)15(21)22/h1-3,6-7,12H,4-5H2,(H,16,17)(H,21,22)
• InChIKey: YQZRHUDYVLHRMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,3-benzothiazole-6-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-(1,3-benzothiazole-6-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-(1,3-benzothiazol-6-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6764808
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8379243
• LogD (pH = 7.4): -2.0642943
• Log P: -0.7587455
• Molar Refractivity: 82.1731 cm^3
• Polarizability: 32.07831 Å^3
• Polar Surface Area: 99.18 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: -0.81
• LOG S: -2.21
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 2