N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 353819
• 分子式: C12H15N3O3S
• 平均质量: 281.3308
• 单一同位素质量: 281.08341236
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NC1CS(=O)(=O)C=C1
• Canonical SMILES: O=C(c1cnn2c1CCCC2)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C12H15N3O3S/c16-12(14-9-4-6-19(17,18)8-9)10-7-13-15-5-2-1-3-11(10)15/h4,6-7,9H,1-3,5,8H2,(H,14,16)
• InChIKey: BGFIBKALVTVWCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8052025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.73524827
• LogD (pH = 7.4): -0.73521054
• Log P: -0.7352099
• 摩尔折射率: 81.9407 cm^3
• 极化性: 27.123777 Å^3
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.13
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 2