N-[1-(3-fluorophenyl)-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 454636
• 分子式: C22H14FN5O3
• 平均质量: 415.3766632
• 单一同位素质量: 415.10806755
• SMILES: n1(nc(c2c1cccc2Oc1cnccc1)NC(=O)c1ncoc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1nc(c2c1cccc2Oc1cccnc1)NC(=O)c1ncoc1
• InChI: InChI=1S/C22H14FN5O3/c23-14-4-1-5-15(10-14)28-18-7-2-8-19(31-16-6-3-9-24-11-16)20(18)21(27-28)26-22(29)17-12-30-13-25-17/h1-13H,(H,26,27,29)
• InChIKey: RVXWZELROMJDET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluorophenyl)-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-4-(pyridin-3-yloxy)indazol-3-yl]-1,3-oxazole-4-carboxamide
• 别名: N-[1-(3-fluorophenyl)-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.356098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.470474
• LogD (pH = 7.4): 3.5121737
• Log P: 3.517343
• 摩尔折射率: 111.2321 cm^3
• 极化性: 42.606922 Å^3
• 极化表面积: 95.07 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: 6
• 质子供体: 1
• Log P: 3.29
• LOG S: -5.04
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 5