1-[4-(3-methoxybenzoyl)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: 509245
• 分子式: C24H23N7O3S
• 平均质量: 489.54952
• 单一同位素质量: 489.15830863
• SMILES: n12c(nnc1ccc(n2)SCC(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1)c1cnccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)CSc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C24H23N7O3S/c1-34-19-6-2-4-17(14-19)24(33)30-12-10-29(11-13-30)22(32)16-35-21-8-7-20-26-27-23(31(20)28-21)18-5-3-9-25-15-18/h2-9,14-15H,10-13,16H2,1H3
• InChIKey: NIRXBYCTIWSUSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methoxybenzoyl)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-methoxybenzoyl)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-methoxybenzoyl)-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: 18.763424
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.2910773
• LogD (pH = 7.4): 1.2997574
• Log P: 1.2998694
• 摩尔折射率: 155.3097 cm^3
• 极化性: 50.45496 Å^3
• 极化表面积: 105.82 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: 8
• 质子供体: 0
• Log P: 1.8
• LOG S: -4.42
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5