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

• ChemBase编号: 525869
• 分子式: C20H21ClFN3O3
• 平均质量: 405.8504432
• 单一同位素质量: 405.12554745
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1c(F)cccc1Cl)CC=C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)Cc1c(F)cccc1Cl)CC=C
• InChI: InChI=1S/C20H21ClFN3O3/c1-3-9-25-17-8-10-24(12-14(17)19(23-25)20(27)28-4-2)18(26)11-13-15(21)6-5-7-16(13)22/h3,5-7H,1,4,8-12H2,2H3
• InChIKey: YRJLJTXZJNJJMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[2-(2-chloro-6-fluorophenyl)acetyl]-1-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[2-(2-chloro-6-fluorophenyl)acetyl]-1-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-allyl-5-[(2-chloro-6-fluorophenyl)acetyl]-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): 3.1590564
• LogD (pH = 7.4): 3.1590567
• Log P: 3.1590567
• 摩尔折射率: 116.3805 cm^3
• 极化性: 39.593525 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.79
• LOG S: -5.48
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5