2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)acetamide

• ChemBase编号: 700247
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCCc1n2c(nn1)cccc2)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C16H20N6O3/c1-20-11(15(24)21(2)16(20)25)10-14(23)17-8-5-7-13-19-18-12-6-3-4-9-22(12)13/h3-4,6,9,11H,5,7-8,10H2,1-2H3,(H,17,23)
• InChIKey: HIPWKWZOZPOEHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.183326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5102377
• LogD (pH = 7.4): -1.5100199
• Log P: -1.510017
• 摩尔折射率: 91.5763 cm^3
• 极化性: 33.81762 Å^3
• 极化表面积: 99.91 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: -1.35
• LOG S: -1.87
• 极化表面积: 99.91 Å^2
• 可自由旋转的化学键: 6