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

• ChemBase编号: 438210
• 分子式: C20H23N5O2S
• 平均质量: 397.49392
• 单一同位素质量: 397.157246
• SMILES: n12c(nnc2C)ccc(n1)SCC(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1ccccc1)CSc1ccc2n(n1)c(C)nn2
• InChI: InChI=1S/C20H23N5O2S/c1-15-21-22-18-7-8-19(23-25(15)18)28-14-20(26)24-11-9-17(10-12-24)27-13-16-5-3-2-4-6-16/h2-8,17H,9-14H2,1H3
• InChIKey: XVOZAIWKLWPPEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.787813
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5307791
• LogD (pH = 7.4): 1.5309759
• Log P: 1.5309786
• 摩尔折射率: 122.4388 cm^3
• 极化性: 41.84884 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.39
• LOG S: -4.22
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 6