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

• ChemBase编号: 785671
• 分子式: C26H28N6O3
• 平均质量: 472.53892
• 单一同位素质量: 472.22228879
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cn1nc2c(n1)cccc2)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)Cn1nc2c(n1)cccc2)CCCc1ccccc1
• InChI: InChI=1S/C26H28N6O3/c1-2-35-26(34)25-20-17-30(24(33)18-32-27-21-12-6-7-13-22(21)28-32)16-14-23(20)31(29-25)15-8-11-19-9-4-3-5-10-19/h3-7,9-10,12-13H,2,8,11,14-18H2,1H3
• InChIKey: HXBZQZBWPWORQK-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-(3-phenylpropyl)-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-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(2H-1,2,3-benzotriazol-2-ylacetyl)-1-(3-phenylpropyl)-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): 3.492335
• LogD (pH = 7.4): 3.4923356
• Log P: 3.4923356
• 摩尔折射率: 154.4804 cm^3
• 极化性: 51.089024 Å^3
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.9
• LOG S: -6.25
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 7