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

• ChemBase编号: 389902
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1c2n(nc1)cccc2)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCc1cnn2c1cccc2
• InChI: InChI=1S/C15H17N5O3/c1-18-12(14(22)19(2)15(18)23)7-13(21)16-8-10-9-17-20-6-4-3-5-11(10)20/h3-6,9,12H,7-8H2,1-2H3,(H,16,21)
• InChIKey: CFYDRUSXEWGBRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.150082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40482935
• LogD (pH = 7.4): -0.40477306
• Log P: -0.40477225
• 摩尔折射率: 92.6202 cm^3
• 极化性: 31.627417 Å^3
• 极化表面积: 87.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.34
• LOG S: -1.67
• 极化表面积: 87.02 Å^2
• 可自由旋转的化学键: 4