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

• ChemBase编号: 385839
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c12c(nn(c1CCN(C2)C(=O)CC1=CCCCC1)CCOC)C(=O)OCC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)CC1=CCCCC1)C(=O)OCC
• InChI: InChI=1S/C20H29N3O4/c1-3-27-20(25)19-16-14-22(18(24)13-15-7-5-4-6-8-15)10-9-17(16)23(21-19)11-12-26-2/h7H,3-6,8-14H2,1-2H3
• InChIKey: GLYHTWYITIFHLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[2-(cyclohex-1-en-1-yl)acetyl]-1-(2-methoxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[2-(cyclohex-1-en-1-yl)acetyl]-1-(2-methoxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(1-cyclohexen-1-ylacetyl)-1-(2-methoxyethyl)-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): 1.6962688
• LogD (pH = 7.4): 1.696269
• Log P: 1.6962692
• 摩尔折射率: 115.1455 cm^3
• 极化性: 39.344276 Å^3
• 极化表面积: 73.66 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: 6
• 质子供体: 0
• Log P: 1.71
• LOG S: -4.31
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5