2-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperazin-1-yl)-1,3-benzothiazole

• ChemBase ID: 597282
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: c1(C(=O)N2CCN(c3nc4c(s3)cccc4)CC2)c2n(nc1)CCCC2
• Canonical SMILES: O=C(c1cnn2c1CCCC2)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H21N5OS/c25-18(14-13-20-24-8-4-3-6-16(14)24)22-9-11-23(12-10-22)19-21-15-5-1-2-7-17(15)26-19/h1-2,5,7,13H,3-4,6,8-12H2
• InChIKey: UAYIOWHPJXEJQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperazin-1-yl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperazin-1-yl)-1,3-benzothiazole
• Synonyms: 2-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)-1-piperazinyl]-1,3-benzothiazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.39
• LOG S: -3.07
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 2

JChem

• H Donor: 0
• LogD (pH = 5.5): 2.9544427
• LogD (pH = 7.4): 2.9549274
• Log P: 2.9549336
• Molar Refractivity: 113.4689 cm^3
• Polarizability: 39.10939 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4