ethyl 5-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 533849
• 分子式: C20H26N6O2S
• 平均质量: 414.52444
• 单一同位素质量: 414.1837951
• SMILES: c12c(nn(c1CCN(C2)Cc1cc2c(nsn2)cc1)CCN(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc2c(c1)nsn2)CCN(C)C
• InChI: InChI=1S/C20H26N6O2S/c1-4-28-20(27)19-15-13-25(8-7-18(15)26(21-19)10-9-24(2)3)12-14-5-6-16-17(11-14)23-29-22-16/h5-6,11H,4,7-10,12-13H2,1-3H3
• InChIKey: NHJDFFNEBAKRMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9028375
• LogD (pH = 7.4): 1.2395034
• Log P: 2.5065727
• 摩尔折射率: 126.3176 cm^3
• 极化性: 44.365383 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.13
• LOG S: -2.42
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5