5-{[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase编号: 750612
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc2c(non2)cc1)c1cc2c(OCO2)cc1
• Canonical SMILES: C1Oc2c(O1)ccc(c2)c1n[nH]c2c1CN(CC2)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C20H17N5O3/c1-3-16-17(24-28-23-16)7-12(1)9-25-6-5-15-14(10-25)20(22-21-15)13-2-4-18-19(8-13)27-11-26-18/h1-4,7-8H,5-6,9-11H2,(H,21,22)
• InChIKey: TVOVLFCBGARQAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC传统名: 5-{[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole
• 别名: 5-{[3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole

理论计算性质

JChem

• Acid pKa: 14.395094
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6616993
• LogD (pH = 7.4): 2.310524
• Log P: 2.6808197
• 摩尔折射率: 102.8061 cm^3
• 极化性: 40.8579 Å^3
• 极化表面积: 89.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.19
• LOG S: -2.96
• 极化表面积: 89.3 Å^2
• 可自由旋转的化学键: 3