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

• ChemBase编号: 390520
• 分子式: C25H22N6O2S
• 平均质量: 470.54618
• 单一同位素质量: 470.15249497
• SMILES: n12c(nnc1ccc(n2)SCC(=O)NCCC(c1occc1)c1ccccc1)c1cnccc1
• Canonical SMILES: O=C(CSc1ccc2n(n1)c(nn2)c1cccnc1)NCCC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C25H22N6O2S/c32-23(27-14-12-20(21-9-5-15-33-21)18-6-2-1-3-7-18)17-34-24-11-10-22-28-29-25(31(22)30-24)19-8-4-13-26-16-19/h1-11,13,15-16,20H,12,14,17H2,(H,27,32)
• InChIKey: VSICKRBCMKSNLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-yl)-3-phenylpropyl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
• IUPAC传统名: N-[3-(furan-2-yl)-3-phenylpropyl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
• 别名: N-[3-(2-furyl)-3-phenylpropyl]-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: 14.797699
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1577032
• LogD (pH = 7.4): 3.1663833
• Log P: 3.1664953
• 摩尔折射率: 154.0381 cm^3
• 极化性: 50.419083 Å^3
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.96
• LOG S: -7.63
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 9