N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide

• ChemBase编号: 402668
• 分子式: C23H20N8OS
• 平均质量: 456.5229
• 单一同位素质量: 456.1480783
• SMILES: n12c(nnc1ccc(n2)SCC(=O)N(Cc1ccc(n2nccc2)cc1)C)c1cnccc1
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)CSc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C23H20N8OS/c1-29(15-17-5-7-19(8-6-17)30-13-3-12-25-30)22(32)16-33-21-10-9-20-26-27-23(31(20)28-21)18-4-2-11-24-14-18/h2-14H,15-16H2,1H3
• InChIKey: HNDSLXUYTYIONH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
• IUPAC传统名: N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
• 别名: N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-2-{[3-(3-pyridinyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio}acetamide

理论计算性质

JChem

• Acid pKa: 18.776165
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3307948
• LogD (pH = 7.4): 2.3395312
• Log P: 2.339644
• 摩尔折射率: 150.829 cm^3
• 极化性: 49.194416 Å^3
• 极化表面积: 94.1 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: 2.05
• LOG S: -5.76
• 极化表面积: 94.1 Å^2
• 可自由旋转的化学键: 7