6-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-benzothiazole

• ChemBase ID: 843498
• Molecular Formular: C14H12N4OS
• Molecular Mass: 284.33628
• Monoisotopic Mass: 284.07318202
• SMILES: N1(C(=O)c2cc3scnc3cc2)Cc2c([nH]nc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)scn2)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C14H12N4OS/c19-14(9-1-2-12-13(5-9)20-8-15-12)18-4-3-11-10(7-18)6-16-17-11/h1-2,5-6,8H,3-4,7H2,(H,16,17)
• InChIKey: LRWQDOOJAVKRBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1711464
• LogD (pH = 7.4): 1.1713063
• Log P: 1.1713095
• Molar Refractivity: 77.598 cm^3
• Polarizability: 29.656612 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.4
• LOG S: -3.5
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 1