ethyl 4-methyl-3-(2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamido)pentanoate

• ChemBase编号: 330873
• 分子式: C20H24N6O3S
• 平均质量: 428.50796
• 单一同位素质量: 428.16305966
• SMILES: n12c(nnc1ccc(n2)SCC(=O)NC(CC(=O)OCC)C(C)C)c1cnccc1
• Canonical SMILES: CCOC(=O)CC(C(C)C)NC(=O)CSc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C20H24N6O3S/c1-4-29-19(28)10-15(13(2)3)22-17(27)12-30-18-8-7-16-23-24-20(26(16)25-18)14-6-5-9-21-11-14/h5-9,11,13,15H,4,10,12H2,1-3H3,(H,22,27)
• InChIKey: WBPBYCLGOLKDJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-methyl-3-(2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamido)pentanoate
• IUPAC传统名: ethyl 4-methyl-3-(2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamido)pentanoate
• 别名: ethyl 4-methyl-3-[({[3-(3-pyridinyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio}acetyl)amino]pentanoate

理论计算性质

JChem

• Acid pKa: 14.830839
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8186525
• LogD (pH = 7.4): 1.8273325
• Log P: 1.8274447
• 摩尔折射率: 136.6741 cm^3
• 极化性: 44.3715 Å^3
• 极化表面积: 111.37 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.2
• LOG S: -6.08
• 极化表面积: 111.37 Å^2
• 可自由旋转的化学键: 7