2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}acetamide

• ChemBase编号: 606553
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c12n(c(cn1)CC(=O)NCc1c3n(nc1)cccc3)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NCc1cnn2c1cccc2
• InChI: InChI=1S/C18H17N5O/c1-13-5-4-7-22-15(12-20-18(13)22)9-17(24)19-10-14-11-21-23-8-3-2-6-16(14)23/h2-8,11-12H,9-10H2,1H3,(H,19,24)
• InChIKey: IEEJPCDNJXRSIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}acetamide
• IUPAC传统名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}acetamide
• 别名: 2-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.084852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7074994
• LogD (pH = 7.4): 1.4505582
• Log P: 1.501864
• 摩尔折射率: 103.4141 cm^3
• 极化性: 34.99045 Å^3
• 极化表面积: 63.7 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: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.73
• 极化表面积: 63.7 Å^2
• 可自由旋转的化学键: 4