N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide

• ChemBase编号: 565792
• 分子式: C24H21N7OS2
• 平均质量: 487.59984
• 单一同位素质量: 487.12490033
• SMILES: n12c(nnc1ccc(n2)SCC(=O)N(Cc1c(ncs1)C)Cc1ccccc1)c1cnccc1
• Canonical SMILES: O=C(N(Cc1scnc1C)Cc1ccccc1)CSc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C24H21N7OS2/c1-17-20(34-16-26-17)14-30(13-18-6-3-2-4-7-18)23(32)15-33-22-10-9-21-27-28-24(31(21)29-22)19-8-5-11-25-12-19/h2-12,16H,13-15H2,1H3
• InChIKey: FONVEYDIGFXURB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
• IUPAC传统名: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
• 别名: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-{[3-(3-pyridinyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio}acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 0
• Log P: 2.43
• LOG S: -5.11
• 极化表面积: 89.17 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 18.684702
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8918712
• LogD (pH = 7.4): 2.900786
• Log P: 2.900901
• 摩尔折射率: 156.6639 cm^3
• 极化性: 51.251244 Å^3
• 极化表面积: 89.17 Å^2
• 可自由旋转的化学键: 8