N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 449781
• 分子式: C16H13N5O
• 平均质量: 291.30732
• 单一同位素质量: 291.11201006
• SMILES: c1(n2c(nc1)cccc2)C(=O)NCc1c2n(nc1)cccc2
• Canonical SMILES: O=C(c1cnc2n1cccc2)NCc1cnn2c1cccc2
• InChI: InChI=1S/C16H13N5O/c22-16(14-11-17-15-6-2-3-7-20(14)15)18-9-12-10-19-21-8-4-1-5-13(12)21/h1-8,10-11H,9H2,(H,18,22)
• InChIKey: QLODEDRESNCKII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9239603
• LogD (pH = 7.4): 1.0070843
• Log P: 1.0082772
• 摩尔折射率: 94.3215 cm^3
• 极化性: 31.17655 Å^3
• 极化表面积: 63.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.060859

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.99
• 极化表面积: 63.7 Å^2
• 可自由旋转的化学键: 3