5-methyl-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1,2-oxazole-4-carboxamide

• ChemBase编号: 500229
• 分子式: C17H17F3N4O3
• 平均质量: 382.3370896
• 单一同位素质量: 382.12527508
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)c1c(onc1)C)CC(F)(F)F
• Canonical SMILES: CC(Oc1ccc2c(c1)n(nc2NC(=O)c1cnoc1C)CC(F)(F)F)C
• InChI: InChI=1S/C17H17F3N4O3/c1-9(2)26-11-4-5-12-14(6-11)24(8-17(18,19)20)23-15(12)22-16(25)13-7-21-27-10(13)3/h4-7,9H,8H2,1-3H3,(H,22,23,25)
• InChIKey: MQGDAXZINIFLSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
• 别名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-5-methylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.591192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2412355
• LogD (pH = 7.4): 3.2409751
• Log P: 3.2412407
• 摩尔折射率: 104.8085 cm^3
• 极化性: 34.16721 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.63
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6