2-(1,1-dioxo-1λ6-thiolan-3-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}acetamide

• ChemBase编号: 422536
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: S1(=O)(=O)CC(CC(=O)NCc2c3n(nc2)cccc3)CC1
• Canonical SMILES: O=C(CC1CCS(=O)(=O)C1)NCc1cnn2c1cccc2
• InChI: InChI=1S/C14H17N3O3S/c18-14(7-11-4-6-21(19,20)10-11)15-8-12-9-16-17-5-2-1-3-13(12)17/h1-3,5,9,11H,4,6-8,10H2,(H,15,18)
• InChIKey: FBSNWLUYFXGWKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}acetamide
• IUPAC传统名: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}acetamide
• 别名: 2-(1,1-dioxidotetrahydro-3-thienyl)-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.859735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43040952
• LogD (pH = 7.4): -0.4303531
• Log P: -0.43035236
• 摩尔折射率: 89.8974 cm^3
• 极化性: 31.516441 Å^3
• 极化表面积: 80.54 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: -0.77
• LOG S: -2.09
• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 4