2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 405042
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)COc1c(nc(cc1)C)CC)c1cc(F)ccc1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCc2c(C1)c(n[nH]2)c1cccc(c1)F
• InChI: InChI=1S/C22H23FN4O2/c1-3-18-20(8-7-14(2)24-18)29-13-21(28)27-10-9-19-17(12-27)22(26-25-19)15-5-4-6-16(23)11-15/h4-8,11H,3,9-10,12-13H2,1-2H3,(H,25,26)
• InChIKey: JCPYWVJKWHCMSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• 别名: 5-{[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl}-3-(3-fluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.006756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0001652
• LogD (pH = 7.4): 2.5978148
• Log P: 2.615194
• 摩尔折射率: 108.4525 cm^3
• 极化性: 42.16391 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -5.84
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4