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

• ChemBase编号: 853002
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c2c(non2)ccc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1n[nH]c2c1CN(CC2)Cc1cccc2c1non2
• InChI: InChI=1S/C20H19N5O/c1-13-5-2-3-7-15(13)20-16-12-25(10-9-17(16)21-22-20)11-14-6-4-8-18-19(14)24-26-23-18/h2-8H,9-12H2,1H3,(H,21,22)
• InChIKey: LFTPMGVGSRXRQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC传统名: 4-{[3-(2-methylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole
• 别名: 4-{[3-(2-methylphenyl)-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: 14.405187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5922816
• LogD (pH = 7.4): 3.2243652
• Log P: 3.5710077
• 摩尔折射率: 102.0804 cm^3
• 极化性: 40.20246 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 3.81
• LOG S: -3.96
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 3