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

• ChemBase编号: 395613
• 分子式: C27H28N4O3S
• 平均质量: 488.60122
• 单一同位素质量: 488.18821178
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1nc2c(s1)cccc2)CCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CCc1nc2c(s1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C27H28N4O3S/c1-2-34-27(33)26-20-18-30(25(32)13-12-24-28-21-10-6-7-11-23(21)35-24)16-15-22(20)31(29-26)17-14-19-8-4-3-5-9-19/h3-11H,2,12-18H2,1H3
• InChIKey: FRGNPJROTPTWKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.144496
• LogD (pH = 7.4): 4.1445985
• Log P: 4.1445994
• 摩尔折射率: 146.6613 cm^3
• 极化性: 52.943325 Å^3
• 极化表面积: 77.32 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: 6
• 质子供体: 0
• Log P: 3.78
• LOG S: -7.18
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7