2-methyl-5-(2-{pyrazolo[1,5-a]pyridin-7-yl}phenyl)-1,3,4-thiadiazole

• ChemBase ID: 739344
• Molecular Formular: C16H12N4S
• Molecular Mass: 292.35828
• Monoisotopic Mass: 292.0782674
• SMILES: n12c(c3c(c4nnc(s4)C)cccc3)cccc1ccn2
• Canonical SMILES: Cc1nnc(s1)c1ccccc1c1cccc2n1ncc2
• InChI: InChI=1S/C16H12N4S/c1-11-18-19-16(21-11)14-7-3-2-6-13(14)15-8-4-5-12-9-10-17-20(12)15/h2-10H,1H3
• InChIKey: MVHJFNBXARSLDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(2-{pyrazolo[1,5-a]pyridin-7-yl}phenyl)-1,3,4-thiadiazole
• IUPAC Traditional name: 2-methyl-5-(2-{pyrazolo[1,5-a]pyridin-7-yl}phenyl)-1,3,4-thiadiazole
• Synonyms: 7-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9931948
• LogD (pH = 7.4): 2.9932892
• Log P: 2.9932904
• Molar Refractivity: 105.8651 cm^3
• Polarizability: 33.88849 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.46
• LOG S: -4.29
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 2