N-[1-(4-fluorophenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]-2,5-dimethyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 527871
• 分子式: C22H21FN4O3
• 平均质量: 408.4255432
• 单一同位素质量: 408.15976877
• SMILES: n1c(c2c(n1c1ccc(cc1)F)cccc2OC(C)C)NC(=O)c1nc(oc1C)C
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)c1nc(oc1C)C)nn2c1ccc(cc1)F)C
• InChI: InChI=1S/C22H21FN4O3/c1-12(2)29-18-7-5-6-17-19(18)21(25-22(28)20-13(3)30-14(4)24-20)26-27(17)16-10-8-15(23)9-11-16/h5-12H,1-4H3,(H,25,26,28)
• InChIKey: QZZMAOVYVYFZKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-4-isopropoxyindazol-3-yl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
• 别名: N-[1-(4-fluorophenyl)-4-isopropoxy-1H-indazol-3-yl]-2,5-dimethyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.093426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.173054
• LogD (pH = 7.4): 4.1722307
• Log P: 4.173066
• 摩尔折射率: 112.3692 cm^3
• 极化性: 42.90055 Å^3
• 极化表面积: 82.18 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: 5
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.99
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5