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

• ChemBase编号: 845144
• 分子式: C21H27N5O2S
• 平均质量: 413.53638
• 单一同位素质量: 413.18854613
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(s1)cccc2)CCN(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1nc2c(s1)cccc2)CCN(C)C
• InChI: InChI=1S/C21H27N5O2S/c1-4-28-21(27)20-15-13-25(10-9-17(15)26(23-20)12-11-24(2)3)14-19-22-16-7-5-6-8-18(16)29-19/h5-8H,4,9-14H2,1-3H3
• InChIKey: INUUZUMEFZODTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1,3-benzothiazol-2-ylmethyl)-1-[2-(dimethylamino)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(1,3-benzothiazol-2-ylmethyl)-1-[2-(dimethylamino)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(1,3-benzothiazol-2-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.69903135
• LogD (pH = 7.4): 1.3131238
• Log P: 2.5763361
• 摩尔折射率: 126.2329 cm^3
• 极化性: 45.193188 Å^3
• 极化表面积: 63.49 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: 7
• 质子供体: 0
• Log P: 3.23
• LOG S: -2.99
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5