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

• ChemBase编号: 390112
• 分子式: C24H24N6O3
• 平均质量: 444.48576
• 单一同位素质量: 444.19098866
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cn1nc2c(n1)cccc2)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)Cn1nc2c(n1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C24H24N6O3/c1-2-33-24(32)23-18-15-28(22(31)16-30-25-19-10-6-7-11-20(19)26-30)13-12-21(18)29(27-23)14-17-8-4-3-5-9-17/h3-11H,2,12-16H2,1H3
• InChIKey: CLWZZVHLUTULDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-1-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[2-(1,2,3-benzotriazol-2-yl)acetyl]-1-benzyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(2H-1,2,3-benzotriazol-2-ylacetyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7591052
• LogD (pH = 7.4): 2.7591057
• Log P: 2.7591057
• 摩尔折射率: 145.1244 cm^3
• 极化性: 47.482662 Å^3
• 极化表面积: 95.14 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: 8
• 质子供体: 0
• Log P: 3.19
• LOG S: -5.2
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 5