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

• ChemBase编号: 382638
• 分子式: C24H23FN6O2S
• 平均质量: 478.5418232
• 单一同位素质量: 478.15872323
• SMILES: n12c(nnc1ccc(n2)SCC(=O)N1CC(COc2c(F)cccc2)CCC1)c1cnccc1
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccccc1F)CSc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C24H23FN6O2S/c25-19-7-1-2-8-20(19)33-15-17-5-4-12-30(14-17)23(32)16-34-22-10-9-21-27-28-24(31(21)29-22)18-6-3-11-26-13-18/h1-3,6-11,13,17H,4-5,12,14-16H2
• InChIKey: FFXQYSHAWMXRNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}ethanone
• 别名: 6-[(2-{3-[(2-fluorophenoxy)methyl]-1-piperidinyl}-2-oxoethyl)thio]-3-(3-pyridinyl)[1,2,4]triazolo[4,3-b]pyridazine

理论计算性质

JChem

• Acid pKa: 18.786057
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8176308
• LogD (pH = 7.4): 2.8263109
• Log P: 2.826423
• 摩尔折射率: 150.7745 cm^3
• 极化性: 49.118694 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.65
• LOG S: -5.8
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 7