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

• ChemBase编号: 623579
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1CC=CCC1)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C1CCC=CC1)CC
• InChI: InChI=1S/C18H25N3O3/c1-3-21-15-10-11-20(17(22)13-8-6-5-7-9-13)12-14(15)16(19-21)18(23)24-4-2/h5-6,13H,3-4,7-12H2,1-2H3
• InChIKey: GYSSKFJRCGEQRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(cyclohex-3-ene-1-carbonyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(cyclohex-3-ene-1-carbonyl)-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(3-cyclohexen-1-ylcarbonyl)-1-ethyl-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): 1.9551082
• LogD (pH = 7.4): 1.9551089
• Log P: 1.9551089
• 摩尔折射率: 104.5421 cm^3
• 极化性: 34.956367 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -4.06
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 2