1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethan-1-one

• ChemBase ID: 409021
• Molecular Formular: C18H16N6O2S
• Molecular Mass: 380.42364
• Monoisotopic Mass: 380.10554478
• SMILES: c1(nc2c(s1)cccc2)C1N(C(=O)COc2nn3c(nnc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c(s1)cccc2)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C18H16N6O2S/c25-17(10-26-16-8-7-15-21-19-11-24(15)22-16)23-9-3-5-13(23)18-20-12-4-1-2-6-14(12)27-18/h1-2,4,6-8,11,13H,3,5,9-10H2
• InChIKey: FGZZSDOERDTEQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethan-1-one
• IUPAC Traditional name: 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethanone
• Synonyms: 6-{2-[2-(1,3-benzothiazol-2-yl)-1-pyrrolidinyl]-2-oxoethoxy}[1,2,4]triazolo[4,3-b]pyridazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.428442
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8032275
• LogD (pH = 7.4): 1.8033181
• Log P: 1.8033193
• Molar Refractivity: 110.7633 cm^3
• Polarizability: 38.642456 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.09
• LOG S: -4.01
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 4