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

• ChemBase编号: 476720
• 分子式: C16H13F2N3O
• 平均质量: 301.2907264
• 单一同位素质量: 301.10266849
• SMILES: n12c(c(cn1)CNC(=O)Cc1c(cc(cc1)F)F)cccc2
• Canonical SMILES: O=C(Cc1ccc(cc1F)F)NCc1cnn2c1cccc2
• InChI: InChI=1S/C16H13F2N3O/c17-13-5-4-11(14(18)8-13)7-16(22)19-9-12-10-20-21-6-2-1-3-15(12)21/h1-6,8,10H,7,9H2,(H,19,22)
• InChIKey: RGCNLWJYTDNYMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.349762
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5674846
• LogD (pH = 7.4): 2.5675406
• Log P: 2.5675418
• 摩尔折射率: 89.0498 cm^3
• 极化性: 29.621658 Å^3
• 极化表面积: 46.4 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: 2
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.07
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 4