5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine

• ChemBase编号: 376263
• 分子式: C22H27N7O
• 平均质量: 405.49608
• 单一同位素质量: 405.22770852
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(N2Cc3c(n[nH]c3)CC2)cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1ccc(nc1)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C22H27N7O/c30-22(29-11-2-1-4-19(29)7-13-28-10-3-9-25-28)17-5-6-21(23-14-17)27-12-8-20-18(16-27)15-24-26-20/h3,5-6,9-10,14-15,19H,1-2,4,7-8,11-13,16H2,(H,24,26)
• InChIKey: SNWUOPVXMSVTBJ-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-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine
• IUPAC传统名: 5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-2-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine
• 别名: 5-[5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}carbonyl)pyridin-2-yl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.777155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9752927
• LogD (pH = 7.4): 2.053018
• Log P: 2.05411
• 摩尔折射率: 128.2168 cm^3
• 极化性: 43.093384 Å^3
• 极化表面积: 82.94 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: 1
• Log P: 0.97
• LOG S: -2.98
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5