2-(2,3-dihydro-1H-inden-1-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}acetamide

• ChemBase编号: 611251
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: n12c(c(cn1)CNC(=O)CC1c3c(CC1)cccc3)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1cnn2c1cccc2
• InChI: InChI=1S/C19H19N3O/c23-19(11-15-9-8-14-5-1-2-6-17(14)15)20-12-16-13-21-22-10-4-3-7-18(16)22/h1-7,10,13,15H,8-9,11-12H2,(H,20,23)
• InChIKey: KGHYXHLWLJMSPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.063364
• LogD (pH = 7.4): 3.0634203
• Log P: 3.063421
• 摩尔折射率: 101.0056 cm^3
• 极化性: 35.00443 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
• Acid pKa: 15.4259615

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.9
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 4