1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}ethan-1-one

• ChemBase ID: 358084
• Molecular Formular: C24H21N7O2S
• Molecular Mass: 471.53424
• Monoisotopic Mass: 471.14774395
• SMILES: n12c(nnc1ccc(n2)SCC(=O)N1CC(c2nc3c(o2)cccc3)CCC1)c1cnccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c(o1)cccc2)CSc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C24H21N7O2S/c32-22(30-12-4-6-17(14-30)24-26-18-7-1-2-8-19(18)33-24)15-34-21-10-9-20-27-28-23(31(20)29-21)16-5-3-11-25-13-16/h1-3,5,7-11,13,17H,4,6,12,14-15H2
• InChIKey: PAUBACFTBCVTNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}ethan-1-one
• IUPAC Traditional name: 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}ethanone
• Synonyms: 6-({2-[3-(1,3-benzoxazol-2-yl)-1-piperidinyl]-2-oxoethyl}thio)-3-(3-pyridinyl)[1,2,4]triazolo[4,3-b]pyridazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.782196
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4158535
• LogD (pH = 7.4): 2.4245343
• Log P: 2.4246464
• Molar Refractivity: 150.6027 cm^3
• Polarizability: 50.4146 Å^3
• Polar Surface Area: 102.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.81
• LOG S: -5.48
• Polar Surface Area: 102.31 Å^2
• Rotatable Bonds: 5