5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-2-{pyrazolo[1,5-a]pyridin-7-yl}pyridine

• ChemBase编号: 638260
• 分子式: C23H24N6O
• 平均质量: 400.47626
• 单一同位素质量: 400.20115942
• SMILES: n12c(c3ncc(C(=O)N4C(CCn5nccc5)CCCC4)cc3)cccc1ccn2
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1ccc(nc1)c1cccc2n1ncc2
• InChI: InChI=1S/C23H24N6O/c30-23(28-15-2-1-5-19(28)11-16-27-14-4-12-25-27)18-8-9-21(24-17-18)22-7-3-6-20-10-13-26-29(20)22/h3-4,6-10,12-14,17,19H,1-2,5,11,15-16H2
• InChIKey: GHTYYAAHOXOYBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-2-{pyrazolo[1,5-a]pyridin-7-yl}pyridine
• IUPAC传统名: 5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-2-{pyrazolo[1,5-a]pyridin-7-yl}pyridine
• 别名: 7-[5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}carbonyl)pyridin-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): 2.7358806
• LogD (pH = 7.4): 2.736249
• Log P: 2.7362537
• 摩尔折射率: 137.0045 cm^3
• 极化性: 45.410812 Å^3
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.6
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 5