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

• ChemBase编号: 631450
• 分子式: C18H18F3N5O3
• 平均质量: 409.3624296
• 单一同位素质量: 409.13617412
• SMILES: c1(c2c(n(n1)CC(F)(F)F)cccc2N1CCOCC1)NC(=O)c1c(onc1)C
• Canonical SMILES: O=C(c1cnoc1C)Nc1nn(c2c1c(ccc2)N1CCOCC1)CC(F)(F)F
• InChI: InChI=1S/C18H18F3N5O3/c1-11-12(9-22-29-11)17(27)23-16-15-13(25-5-7-28-8-6-25)3-2-4-14(15)26(24-16)10-18(19,20)21/h2-4,9H,5-8,10H2,1H3,(H,23,24,27)
• InChIKey: KUKXCWANVROLQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[4-(morpholin-4-yl)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1,2-oxazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[4-(morpholin-4-yl)-1-(2,2,2-trifluoroethyl)indazol-3-yl]-1,2-oxazole-4-carboxamide
• 别名: 5-methyl-N-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.479837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5150588
• LogD (pH = 7.4): 2.514729
• Log P: 2.5150723
• 摩尔折射率: 112.681 cm^3
• 极化性: 36.464657 Å^3
• 极化表面积: 85.42 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: 1.45
• LOG S: -3.42
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5