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

• ChemBase编号: 394428
• 分子式: C22H23N3O3S
• 平均质量: 409.50132
• 单一同位素质量: 409.14601261
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1sccc1)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)Cc1cccs1)Cc1ccccc1
• InChI: InChI=1S/C22H23N3O3S/c1-2-28-22(27)21-18-15-24(20(26)13-17-9-6-12-29-17)11-10-19(18)25(23-21)14-16-7-4-3-5-8-16/h3-9,12H,2,10-11,13-15H2,1H3
• InChIKey: LLGGZUKWYKKMTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3184147
• LogD (pH = 7.4): 3.3184147
• Log P: 3.3184147
• 摩尔折射率: 123.6991 cm^3
• 极化性: 42.711624 Å^3
• 极化表面积: 64.43 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: 5
• 质子供体: 0
• Log P: 4.8
• LOG S: -5.64
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5