ethyl 2-{3-[2-methyl-3-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}acetate

• ChemBase编号: 652223
• 分子式: C18H20F3N3O2
• 平均质量: 367.3655096
• 单一同位素质量: 367.15076156
• SMILES: c12c(n[nH]c1CCN(C2)CC(=O)OCC)c1c(c(C(F)(F)F)ccc1)C
• Canonical SMILES: CCOC(=O)CN1CCc2c(C1)c(n[nH]2)c1cccc(c1C)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O2/c1-3-26-16(25)10-24-8-7-15-13(9-24)17(23-22-15)12-5-4-6-14(11(12)2)18(19,20)21/h4-6H,3,7-10H2,1-2H3,(H,22,23)
• InChIKey: OVWUVJIVVAFUBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{3-[2-methyl-3-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}acetate
• IUPAC传统名: ethyl 2-{3-[2-methyl-3-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}acetate
• 别名: ethyl {3-[2-methyl-3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}acetate

理论计算性质

JChem

• Acid pKa: 14.3835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8112617
• LogD (pH = 7.4): 3.3415918
• Log P: 3.3550456
• 摩尔折射率: 92.967 cm^3
• 极化性: 35.230602 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.14
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5