2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)acetamide

• ChemBase编号: 664793
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCCCc1n2c(nn1)cccc2
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C19H18N6O2/c26-18(13-25-19(27)15-7-2-1-6-14(15)12-21-25)20-10-5-9-17-23-22-16-8-3-4-11-24(16)17/h1-4,6-8,11-12H,5,9-10,13H2,(H,20,26)
• InChIKey: BZRVJUCYFCKWIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)acetamide
• IUPAC传统名: 2-(1-oxophthalazin-2-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)acetamide
• 别名: 2-(1-oxo-2(1H)-phthalazinyl)-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.804177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25722665
• LogD (pH = 7.4): 0.2574444
• Log P: 0.2574472
• 摩尔折射率: 103.3663 cm^3
• 极化性: 37.104385 Å^3
• 极化表面积: 91.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.47
• 极化表面积: 94.18 Å^2
• 可自由旋转的化学键: 6