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

• ChemBase编号: 420956
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c12c([nH]nc1CCc1ccccc1)CCN(C2)Cc1c2c(non2)ccc1
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c2c1CN(CC2)Cc1cccc2c1non2
• InChI: InChI=1S/C21H21N5O/c1-2-5-15(6-3-1)9-10-18-17-14-26(12-11-19(17)23-22-18)13-16-7-4-8-20-21(16)25-27-24-20/h1-8H,9-14H2,(H,22,23)
• InChIKey: VIEZPIJRSILXJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC传统名: 4-{[3-(2-phenylethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole
• 别名: 4-{[3-(2-phenylethyl)-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: 14.776268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3783535
• LogD (pH = 7.4): 3.0422194
• Log P: 3.4347892
• 摩尔折射率: 106.1894 cm^3
• 极化性: 40.581062 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -3.99
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5