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

• ChemBase编号: 456334
• 分子式: C25H24N6OS
• 平均质量: 456.56266
• 单一同位素质量: 456.17323042
• SMILES: n12c(nnc2C)ccc(n1)SCC(=O)NCCc1c(n(c2c1cccc2)c1ccccc1)C
• Canonical SMILES: O=C(CSc1ccc2n(n1)c(C)nn2)NCCc1c(C)n(c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C25H24N6OS/c1-17-20(21-10-6-7-11-22(21)30(17)19-8-4-3-5-9-19)14-15-26-24(32)16-33-25-13-12-23-28-27-18(2)31(23)29-25/h3-13H,14-16H2,1-2H3,(H,26,32)
• InChIKey: XFXJAGZHQMGJFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3649235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8145359
• LogD (pH = 7.4): 3.8147328
• Log P: 3.8147354
• 摩尔折射率: 155.0514 cm^3
• 极化性: 51.766125 Å^3
• 极化表面积: 77.11 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: 6
• 质子供体: 1
• Log P: 4.33
• LOG S: -7.45
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 7