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

• ChemBase编号: 558865
• 分子式: C24H25N7O2S
• 平均质量: 475.566
• 单一同位素质量: 475.17904408
• SMILES: n12c(nnc1ccc(n2)SCC(=O)N1CCN(Cc2cc(OC)ccc2)CC1)c1cnccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)C(=O)CSc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C24H25N7O2S/c1-33-20-6-2-4-18(14-20)16-29-10-12-30(13-11-29)23(32)17-34-22-8-7-21-26-27-24(31(21)28-22)19-5-3-9-25-15-19/h2-9,14-15H,10-13,16-17H2,1H3
• InChIKey: NFZHRYLSXUHCND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methoxyphenyl)methyl]piperazin-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-{4-[(3-methoxyphenyl)methyl]piperazin-1-yl}-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}ethanone
• 别名: 6-({2-[4-(3-methoxybenzyl)-1-piperazinyl]-2-oxoethyl}thio)-3-(3-pyridinyl)[1,2,4]triazolo[4,3-b]pyridazine

理论计算性质

JChem

• Acid pKa: 18.76374
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0665088
• LogD (pH = 7.4): 1.9095525
• Log P: 1.9432738
• 摩尔折射率: 154.9806 cm^3
• 极化性: 50.96177 Å^3
• 极化表面积: 88.75 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: 8
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.54
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 6