1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3,3,3-trifluoropropan-1-one

• ChemBase编号: 747637
• 分子式: C16H14F3N3O3
• 平均质量: 353.2958696
• 单一同位素质量: 353.09872598
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CC(F)(F)F)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2)CC(F)(F)F
• InChI: InChI=1S/C16H14F3N3O3/c17-16(18,19)6-14(23)22-4-3-11-10(7-22)15(21-20-11)9-1-2-12-13(5-9)25-8-24-12/h1-2,5H,3-4,6-8H2,(H,20,21)
• InChIKey: HOQXSCZLCPATRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3,3,3-trifluoropropan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3,3,3-trifluoropropan-1-one
• 别名: 3-(1,3-benzodioxol-5-yl)-5-(3,3,3-trifluoropropanoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 10.841776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8980867
• LogD (pH = 7.4): 1.8980231
• Log P: 1.8981812
• 摩尔折射率: 81.9473 cm^3
• 极化性: 31.403835 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.88
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 2