2-(1H-indazol-1-yl)-1-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 710448
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1c(onc1c1ccncc1)C1N(C(=O)Cn2ncc3c2cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccncc1)Cn1ncc2c1cccc2
• InChI: InChI=1S/C20H18N6O2/c27-18(13-26-16-5-2-1-4-15(16)12-22-26)25-11-3-6-17(25)20-23-19(24-28-20)14-7-9-21-10-8-14/h1-2,4-5,7-10,12,17H,3,6,11,13H2
• InChIKey: CUJAMRKVEKKDAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indazol-1-yl)-1-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(indazol-1-yl)-1-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethanone
• 别名: 1-(2-oxo-2-{2-[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}ethyl)-1H-indazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9981269
• LogD (pH = 7.4): 1.9986786
• Log P: 1.9986856
• 摩尔折射率: 124.0855 cm^3
• 极化性: 40.250664 Å^3
• 极化表面积: 89.94 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: 7
• 质子供体: 0
• Log P: 1.14
• LOG S: -3.71
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4