2-(piperidine-1-carbonyl)-6-{pyrazolo[1,5-a]pyridin-7-yl}pyrazine

• ChemBase编号: 484552
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: n12c(c3nc(C(=O)N4CCCCC4)cnc3)cccc1ccn2
• Canonical SMILES: O=C(c1cncc(n1)c1cccc2n1ncc2)N1CCCCC1
• InChI: InChI=1S/C17H17N5O/c23-17(21-9-2-1-3-10-21)15-12-18-11-14(20-15)16-6-4-5-13-7-8-19-22(13)16/h4-8,11-12H,1-3,9-10H2
• InChIKey: HZRCSNAQJPRTPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidine-1-carbonyl)-6-{pyrazolo[1,5-a]pyridin-7-yl}pyrazine
• IUPAC传统名: 2-(piperidine-1-carbonyl)-6-{pyrazolo[1,5-a]pyridin-7-yl}pyrazine
• 别名: 7-[6-(piperidin-1-ylcarbonyl)pyrazin-2-yl]pyrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5550497
• LogD (pH = 7.4): 1.5551229
• Log P: 1.5551238
• 摩尔折射率: 96.9476 cm^3
• 极化性: 34.43494 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.67
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 2