N-methyl-N-(quinolin-5-ylmethyl)-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide

• ChemBase编号: 656069
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)COc1ccc2n(n1)cnn2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C18H16N6O2/c1-23(10-13-4-2-6-15-14(13)5-3-9-19-15)18(25)11-26-17-8-7-16-21-20-12-24(16)22-17/h2-9,12H,10-11H2,1H3
• InChIKey: FYNDWBPCAOTXDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(quinolin-5-ylmethyl)-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide
• IUPAC传统名: N-methyl-N-(quinolin-5-ylmethyl)-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide
• 别名: N-methyl-N-(5-quinolinylmethyl)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.512857
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1116942
• LogD (pH = 7.4): 1.1295943
• Log P: 1.1298279
• 摩尔折射率: 107.0006 cm^3
• 极化性: 36.972942 Å^3
• 极化表面积: 85.51 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: 0.01
• LOG S: -4.17
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 5