2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 348962
• 分子式: C18H19N5O2S2
• 平均质量: 401.50576
• 单一同位素质量: 401.09801687
• SMILES: n12c(nnc2C)ccc(n1)SCC(=O)N1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccs1)CSc1ccc2n(n1)c(C)nn2
• InChI: InChI=1S/C18H19N5O2S2/c1-12-19-20-15-6-7-16(21-23(12)15)27-11-17(24)22-8-2-4-13(10-22)18(25)14-5-3-9-26-14/h3,5-7,9,13H,2,4,8,10-11H2,1H3
• InChIKey: WGSPGHBUPKOGQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethanone
• 别名: (1-{[(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio]acetyl}-3-piperidinyl)(2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.2521
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7412584
• LogD (pH = 7.4): 1.7414553
• Log P: 1.7414578
• 摩尔折射率: 118.2856 cm^3
• 极化性: 39.937546 Å^3
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.8
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 5