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

• ChemBase编号: 791416
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c12c(nn(c1CCN(C2)CC)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC)CC2)CCCc1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-3-22-14-12-18-17(15-22)19(20(24)25-4-2)21-23(18)13-8-11-16-9-6-5-7-10-16/h5-7,9-10H,3-4,8,11-15H2,1-2H3
• InChIKey: ZHCDMJGDARYLJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-ethyl-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-ethyl-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-ethyl-1-(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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2252645
• LogD (pH = 7.4): 3.35804
• Log P: 3.434337
• 摩尔折射率: 111.9207 cm^3
• 极化性: 38.296024 Å^3
• 极化表面积: 47.36 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: 4.04
• LOG S: -4.65
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5