5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine

• ChemBase编号: 663219
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2Cc3c(n[nH]c3)CC2)cc1
• Canonical SMILES: c1ccc(cc1)CCCc1noc(n1)c1ccc(nc1)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C22H22N6O/c1-2-5-16(6-3-1)7-4-8-20-25-22(29-27-20)17-9-10-21(23-13-17)28-12-11-19-18(15-28)14-24-26-19/h1-3,5-6,9-10,13-14H,4,7-8,11-12,15H2,(H,24,26)
• InChIKey: WZFNBPIZEPQWBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine
• IUPAC传统名: 5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-2-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine
• 别名: 5-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]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): 4.662745
• LogD (pH = 7.4): 4.7379947
• Log P: 4.7390466
• 摩尔折射率: 123.941 cm^3
• 极化性: 42.033817 Å^3
• 极化表面积: 83.73 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: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.43
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 6