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

• ChemBase编号: 629433
• 分子式: C24H24N4O2S
• 平均质量: 432.53796
• 单一同位素质量: 432.16199703
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(s1)cccc2)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1nc2c(s1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C24H24N4O2S/c1-2-30-24(29)23-18-15-27(16-22-25-19-10-6-7-11-21(19)31-22)13-12-20(18)28(26-23)14-17-8-4-3-5-9-17/h3-11H,2,12-16H2,1H3
• InChIKey: JUQJMAKNUOYDNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9631855
• LogD (pH = 7.4): 4.2762737
• Log P: 4.2821646
• 摩尔折射率: 132.8264 cm^3
• 极化性: 47.73633 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.74
• LOG S: -5.51
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5