2-ethoxy-3-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine

• ChemBase编号: 556168
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(nccc2)OCC)C1)c1cc(F)ccc1
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCc2c(C1)c(n[nH]2)c1cccc(c1)F
• InChI: InChI=1S/C20H19FN4O2/c1-2-27-19-15(7-4-9-22-19)20(26)25-10-8-17-16(12-25)18(24-23-17)13-5-3-6-14(21)11-13/h3-7,9,11H,2,8,10,12H2,1H3,(H,23,24)
• InChIKey: OYEZEZNADIMFMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-3-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine
• IUPAC传统名: 2-ethoxy-3-[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine
• 别名: 5-[(2-ethoxypyridin-3-yl)carbonyl]-3-(3-fluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.00794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.782645
• LogD (pH = 7.4): 2.7827811
• Log P: 2.782783
• 摩尔折射率: 100.8763 cm^3
• 极化性: 38.427998 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.15
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4