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

• ChemBase编号: 585117
• 分子式: C19H23F3N4O2
• 平均质量: 396.4067296
• 单一同位素质量: 396.17731066
• SMILES: c12c(nn(c1CCN(C2)C(CC(F)(F)F)C)Cc1ncccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(CC(F)(F)F)C)Cc1ccccn1
• InChI: InChI=1S/C19H23F3N4O2/c1-3-28-18(27)17-15-12-25(13(2)10-19(20,21)22)9-7-16(15)26(24-17)11-14-6-4-5-8-23-14/h4-6,8,13H,3,7,9-12H2,1-2H3
• InChIKey: DDRNYRUGKANIHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(pyridin-2-ylmethyl)-5-(4,4,4-trifluorobutan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(pyridin-2-ylmethyl)-5-(4,4,4-trifluorobutan-2-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(2-pyridinylmethyl)-5-(3,3,3-trifluoro-1-methylpropyl)-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): 1.62957
• LogD (pH = 7.4): 2.3909087
• Log P: 2.4157355
• 摩尔折射率: 109.4577 cm^3
• 极化性: 36.772255 Å^3
• 极化表面积: 60.25 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: 2.08
• LOG S: -4.46
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5