2-(diethylamino)-1-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 617931
• 分子式: C19H23F3N4O
• 平均质量: 380.4073296
• 单一同位素质量: 380.18239604
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CN(CC)CC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCN(CC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F)CC
• InChI: InChI=1S/C19H23F3N4O/c1-3-25(4-2)12-17(27)26-10-9-16-15(11-26)18(24-23-16)13-5-7-14(8-6-13)19(20,21)22/h5-8H,3-4,9-12H2,1-2H3,(H,23,24)
• InChIKey: GHOOYRNXWKCIBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-1-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-(diethylamino)-1-{3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethanone
• 别名: N,N-diethyl-2-oxo-2-{3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethanamine

理论计算性质

JChem

• Acid pKa: 14.062653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18210895
• LogD (pH = 7.4): 1.9507462
• Log P: 2.6929476
• 摩尔折射率: 99.5209 cm^3
• 极化性: 37.62507 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.1
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2