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

• ChemBase编号: 783864
• 分子式: C21H19FN4O3
• 平均质量: 394.3989632
• 单一同位素质量: 394.14411871
• SMILES: n1(nc(c2c1cccc2OC(C)C)NC(=O)c1onc(c1)C)c1cc(F)ccc1
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)c1onc(c1)C)nn2c1cccc(c1)F)C
• InChI: InChI=1S/C21H19FN4O3/c1-12(2)28-17-9-5-8-16-19(17)20(23-21(27)18-10-13(3)25-29-18)24-26(16)15-7-4-6-14(22)11-15/h4-12H,1-3H3,(H,23,24,27)
• InChIKey: BQEQXAFMXZVYMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.161274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9385233
• LogD (pH = 7.4): 3.931529
• Log P: 3.9386148
• 摩尔折射率: 108.3524 cm^3
• 极化性: 41.14096 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: 3.37
• LOG S: -4.95
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5