1-[2-(piperazin-1-yl)ethyl]-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 362740
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCc1c2n(nc1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCc1cnn2c1cccc2
• InChI: InChI=1S/C17H22N8O/c26-17(19-11-14-12-20-25-6-2-1-3-16(14)25)15-13-24(22-21-15)10-9-23-7-4-18-5-8-23/h1-3,6,12-13,18H,4-5,7-11H2,(H,19,26)
• InChIKey: QUQLSGOKBZJVKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(piperazin-1-yl)ethyl]-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-(piperazin-1-yl)ethyl]-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-piperazin-1-ylethyl)-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.579591
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.92918
• LogD (pH = 7.4): -1.6065947
• Log P: 0.21752317
• 摩尔折射率: 120.2285 cm^3
• 极化性: 37.460968 Å^3
• 极化表面积: 92.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.85
• 极化表面积: 92.38 Å^2
• 可自由旋转的化学键: 6