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

• ChemBase编号: 747212
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c12c(nn(c1CCN(C2)CCCc1ccccc1)CCOC)C(=O)OCC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)CCCc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C21H29N3O3/c1-3-27-21(25)20-18-16-23(12-7-10-17-8-5-4-6-9-17)13-11-19(18)24(22-20)14-15-26-2/h4-6,8-9H,3,7,10-16H2,1-2H3
• InChIKey: UUPLCWRNMTWWQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-methoxyethyl)-5-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-methoxyethyl)-5-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(2-methoxyethyl)-5-(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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1807655
• LogD (pH = 7.4): 2.7523203
• Log P: 3.0305536
• 摩尔折射率: 118.2156 cm^3
• 极化性: 40.831112 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.18
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7