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

• ChemBase编号: 359881
• 分子式: C20H17FN6OS
• 平均质量: 408.4519832
• 单一同位素质量: 408.11685841
• SMILES: n12c(nnc1ccc(n2)SCC(=O)NCc1cc(c(cc1)C)F)c1cnccc1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)C)CSc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C20H17FN6OS/c1-13-4-5-14(9-16(13)21)10-23-18(28)12-29-19-7-6-17-24-25-20(27(17)26-19)15-3-2-8-22-11-15/h2-9,11H,10,12H2,1H3,(H,23,28)
• InChIKey: ZVQJKJDMVBEKMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluoro-4-methylphenyl)methyl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
• IUPAC传统名: N-[(3-fluoro-4-methylphenyl)methyl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
• 别名: N-(3-fluoro-4-methylbenzyl)-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: 14.187154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6774807
• LogD (pH = 7.4): 2.6861606
• Log P: 2.6862729
• 摩尔折射率: 132.8282 cm^3
• 极化性: 41.717674 Å^3
• 极化表面积: 85.07 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: 1
• Log P: 2.39
• LOG S: -6.58
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 6