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

• ChemBase编号: 427530
• 分子式: C23H25N3O3S
• 平均质量: 423.5279
• 单一同位素质量: 423.16166268
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1sccc1)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CCc1cccs1)Cc1ccccc1
• InChI: InChI=1S/C23H25N3O3S/c1-2-29-23(28)22-19-16-25(21(27)11-10-18-9-6-14-30-18)13-12-20(19)26(24-22)15-17-7-4-3-5-8-17/h3-9,14H,2,10-13,15-16H2,1H3
• InChIKey: VBGYDBHHBNTMNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-benzyl-5-[3-(thiophen-2-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-benzyl-5-[3-(thiophen-2-yl)propanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-benzyl-5-[3-(2-thienyl)propanoyl]-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): 3.762983
• LogD (pH = 7.4): 3.7629833
• Log P: 3.7629833
• 摩尔折射率: 128.4541 cm^3
• 极化性: 44.54898 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -6.03
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6