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

• ChemBase编号: 690838
• 分子式: C20H22N6OS
• 平均质量: 394.49328
• 单一同位素质量: 394.15758035
• SMILES: n12c(nnc1ccc(n2)SCC(=O)NCCC1=CCCCC1)c1cnccc1
• Canonical SMILES: O=C(CSc1ccc2n(n1)c(nn2)c1cccnc1)NCCC1=CCCCC1
• InChI: InChI=1S/C20H22N6OS/c27-18(22-12-10-15-5-2-1-3-6-15)14-28-19-9-8-17-23-24-20(26(17)25-19)16-7-4-11-21-13-16/h4-5,7-9,11,13H,1-3,6,10,12,14H2,(H,22,27)
• InChIKey: ANKFLKDDZBUUPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-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-[2-(cyclohex-1-en-1-yl)ethyl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
• 别名: N-[2-(1-cyclohexen-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: 15.057866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3722029
• LogD (pH = 7.4): 2.380883
• Log P: 2.380995
• 摩尔折射率: 134.231 cm^3
• 极化性: 42.607124 Å^3
• 极化表面积: 85.07 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: 2.56
• LOG S: -6.53
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 7