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

• ChemBase编号: 370547
• 分子式: C23H22ClFN4O3
• 平均质量: 456.8971832
• 单一同位素质量: 456.13644648
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1c(cc(cc1)F)Cl)Cc1ccncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)Cc1ccc(cc1Cl)F)Cc1ccncc1
• InChI: InChI=1S/C23H22ClFN4O3/c1-2-32-23(31)22-18-14-28(21(30)11-16-3-4-17(25)12-19(16)24)10-7-20(18)29(27-22)13-15-5-8-26-9-6-15/h3-6,8-9,12H,2,7,10-11,13-14H2,1H3
• InChIKey: NZVSZEJNQILPEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[2-(2-chloro-4-fluorophenyl)acetyl]-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[2-(2-chloro-4-fluorophenyl)acetyl]-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(2-chloro-4-fluorophenyl)acetyl]-1-(4-pyridinylmethyl)-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): 2.764356
• LogD (pH = 7.4): 2.9318404
• Log P: 2.9346075
• 摩尔折射率: 129.6735 cm^3
• 极化性: 44.76272 Å^3
• 极化表面积: 77.32 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: 6
• 质子供体: 0
• Log P: 4.28
• LOG S: -5.75
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5