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

• ChemBase编号: 545222
• 分子式: C24H24N4O5
• 平均质量: 448.47116
• 单一同位素质量: 448.17466989
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1cc2c(OCO2)cc1)Cc1ccncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)Cc1ccc2c(c1)OCO2)Cc1ccncc1
• InChI: InChI=1S/C24H24N4O5/c1-2-31-24(30)23-18-14-27(22(29)12-17-3-4-20-21(11-17)33-15-32-20)10-7-19(18)28(26-23)13-16-5-8-25-9-6-16/h3-6,8-9,11H,2,7,10,12-15H2,1H3
• InChIKey: VHADQOOZDUIHLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(1,3-benzodioxol-5-ylacetyl)-1-(4-pyridinylmethyl)-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): 1.6408428
• LogD (pH = 7.4): 1.8083272
• Log P: 1.8110944
• 摩尔折射率: 130.4192 cm^3
• 极化性: 45.65408 Å^3
• 极化表面积: 95.78 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: 2.99
• LOG S: -4.06
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 5