1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 561923
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c12c(n[nH]c1CCN(C2)CC(=O)N1C[C@@H](O[C@@H](C1)C)C)c1c(F)cccc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CN1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C20H25FN4O2/c1-13-9-25(10-14(2)27-13)19(26)12-24-8-7-18-16(11-24)20(23-22-18)15-5-3-4-6-17(15)21/h3-6,13-14H,7-12H2,1-2H3,(H,22,23)/t13-,14+
• InChIKey: IGZJUSTWLLLGLV-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• 别名: 5-{2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.069652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8530916
• LogD (pH = 7.4): 1.8114434
• Log P: 1.8588347
• 摩尔折射率: 102.1785 cm^3
• 极化性: 39.888866 Å^3
• 极化表面积: 61.46 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: 3.31
• LOG S: -4.74
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3