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

• ChemBase ID: 726792
• Molecular Formular: C19H20N4OS
• Molecular Mass: 352.4533
• Monoisotopic Mass: 352.13578228
• SMILES: c1(C(=O)N2C(c3nc4c(s3)cccc4)CCC2)c2n(nc1)CCCC2
• Canonical SMILES: O=C(c1cnn2c1CCCC2)N1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H20N4OS/c24-19(13-12-20-23-11-4-3-7-15(13)23)22-10-5-8-16(22)18-21-14-6-1-2-9-17(14)25-18/h1-2,6,9,12,16H,3-5,7-8,10-11H2
• InChIKey: FCEVZIQNAADMEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.947756
• LogD (pH = 7.4): 2.9478362
• Log P: 2.947837
• Molar Refractivity: 108.6729 cm^3
• Polarizability: 37.9781 Å^3
• Polar Surface Area: 51.02 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: 2.06
• LOG S: -3.53
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2