2-methyl-5-{pyrazolo[1,5-a]pyridin-7-yl}-1,3-benzothiazole

• ChemBase ID: 487247
• Molecular Formular: C15H11N3S
• Molecular Mass: 265.33294
• Monoisotopic Mass: 265.06736837
• SMILES: n12c(c3cc4nc(sc4cc3)C)cccc1ccn2
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)c1cccc2n1ncc2
• InChI: InChI=1S/C15H11N3S/c1-10-17-13-9-11(5-6-15(13)19-10)14-4-2-3-12-7-8-16-18(12)14/h2-9H,1H3
• InChIKey: ZCMLMBAWMMIAPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-{pyrazolo[1,5-a]pyridin-7-yl}-1,3-benzothiazole
• IUPAC Traditional name: 2-methyl-5-{pyrazolo[1,5-a]pyridin-7-yl}-1,3-benzothiazole
• Synonyms: 2-methyl-5-pyrazolo[1,5-a]pyridin-7-yl-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3327832
• LogD (pH = 7.4): 3.3336885
• Log P: 3.3337002
• Molar Refractivity: 86.503 cm^3
• Polarizability: 32.04002 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.62
• LOG S: -5.34
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 1