N-[1-(3-fluorophenyl)-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 579625
• 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)c1nocc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1nc(c2c1cccc2Oc1cccnc1)NC(=O)c1ccon1
• InChI: InChI=1S/C22H14FN5O3/c23-14-4-1-5-15(12-14)28-18-7-2-8-19(31-16-6-3-10-24-13-16)20(18)21(26-28)25-22(29)17-9-11-30-27-17/h1-13H,(H,25,26,29)
• InChIKey: VZXUIIATNJQPAY-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]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-4-(pyridin-3-yloxy)indazol-3-yl]-1,2-oxazole-3-carboxamide
• 别名: N-[1-(3-fluorophenyl)-4-(pyridin-3-yloxy)-1H-indazol-3-yl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.362815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8931289
• LogD (pH = 7.4): 3.934897
• Log P: 3.939997
• 摩尔折射率: 111.9647 cm^3
• 极化性: 42.61347 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: 3.25
• LOG S: -5.0
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 5