2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}acetamide

• ChemBase编号: 758340
• 分子式: C19H17N3O2S
• 平均质量: 351.42218
• 单一同位素质量: 351.1041478
• SMILES: C1(=C(c2sccc2)CCC1=O)CC(=O)NCc1c2n(nc1)cccc2
• Canonical SMILES: O=C(CC1=C(CCC1=O)c1cccs1)NCc1cnn2c1cccc2
• InChI: InChI=1S/C19H17N3O2S/c23-17-7-6-14(18-5-3-9-25-18)15(17)10-19(24)20-11-13-12-21-22-8-2-1-4-16(13)22/h1-5,8-9,12H,6-7,10-11H2,(H,20,24)
• InChIKey: MSOHQVYTQZHIQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}acetamide
• IUPAC传统名: 2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}acetamide
• 别名: 2-[5-oxo-2-(2-thienyl)cyclopent-1-en-1-yl]-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.029081
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6611931
• LogD (pH = 7.4): 2.6612494
• Log P: 2.66125
• 摩尔折射率: 107.8815 cm^3
• 极化性: 37.30954 Å^3
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.73
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 5