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

• ChemBase编号: 431897
• 分子式: C24H23N7OS
• 平均质量: 457.55072
• 单一同位素质量: 457.16847939
• SMILES: n12c(nnc1ccc(n2)SCC(=O)N(CCn1c(cc2c1cccc2)C)C)c1cnccc1
• Canonical SMILES: CN(C(=O)CSc1ccc2n(n1)c(nn2)c1cccnc1)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C24H23N7OS/c1-17-14-18-6-3-4-8-20(18)30(17)13-12-29(2)23(32)16-33-22-10-9-21-26-27-24(31(21)28-22)19-7-5-11-25-15-19/h3-11,14-15H,12-13,16H2,1-2H3
• InChIKey: QYGNJRCBLRHFIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
• IUPAC传统名: N-methyl-N-[2-(2-methylindol-1-yl)ethyl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
• 别名: N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-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: 18.807966
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8442805
• LogD (pH = 7.4): 2.8529606
• Log P: 2.8530726
• 摩尔折射率: 153.0766 cm^3
• 极化性: 50.933876 Å^3
• 极化表面积: 81.21 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: 7
• 质子供体: 0
• Log P: 3.68
• LOG S: -6.28
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 7