2-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 4708
• 分子式: C11H9N5O2
• 平均质量: 243.22146
• 单一同位素质量: 243.07562455
• SMILES: O=C1c2ccccc2C(=O)N1CCc1nnn[nH]1
• Canonical SMILES: O=C1N(CCc2nnn[nH]2)C(=O)c2c1cccc2
• InChI: InChI=1S/C11H9N5O2/c17-10-7-3-1-2-4-8(7)11(18)16(10)6-5-9-12-14-15-13-9/h1-4H,5-6H2,(H,12,13,14,15)
• InChIKey: DEOJDUHRJBKATO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione; 2-[2-(2H-1,2,3,4-tetrazol-5-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]isoindole-1,3-dione; 2-[2-(2H-1,2,3,4-tetrazol-5-yl)ethyl]isoindole-1,3-dione
• 别名: 2-[2-(1H-tetrazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione; 2-[2-(2H-tetrazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione

登记号

• MDL号: MFCD05260559
• PubChem SID: 99443526; 160968140
• PubChem CID: 1289593

理论计算性质

JChem

• Acid pKa: 6.356268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.71308875
• LogD (pH = 7.4): -0.19572347
• Log P: 0.76800305
• 摩尔折射率: 64.9853 cm^3
• 极化性: 22.577433 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.36
• LOG S: -2.24
• 溶解度: 1.38e+00 g/l

分子性质

理化性质

• 熔点: 256 - 258°C
• 疏水性(logP): 0.786

产品相关信息

• 纯度: 95%

详细说明

DrugBank - DB07055

Drug information: experimental