2-(4-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}piperazin-1-yl)-1,3-benzothiazole

• ChemBase ID: 595638
• Molecular Formular: C18H17N7OS
• Molecular Mass: 379.43888
• Monoisotopic Mass: 379.1215292
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)c2cc3c(n(nn3)C)nc2)CC1
• Canonical SMILES: O=C(c1cnc2c(c1)nnn2C)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H17N7OS/c1-23-16-14(21-22-23)10-12(11-19-16)17(26)24-6-8-25(9-7-24)18-20-13-4-2-3-5-15(13)27-18/h2-5,10-11H,6-9H2,1H3
• InChIKey: QUSKHJLQEFKNCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}piperazin-1-yl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(4-{3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}piperazin-1-yl)-1,3-benzothiazole
• Synonyms: 6-{[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]carbonyl}-3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4350026
• LogD (pH = 7.4): 2.4354503
• Log P: 2.435456
• Molar Refractivity: 113.0342 cm^3
• Polarizability: 39.476875 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.56
• LOG S: -3.56
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 2