3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one

• ChemBase编号: 565604
• 分子式: C11H15F3N4O2
• 平均质量: 292.2576096
• 单一同位素质量: 292.1147104
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)C(F)(F)F)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C11H15F3N4O2/c1-7-15-9(17-16-7)2-3-10(19)18-4-5-20-8(6-18)11(12,13)14/h8H,2-6H2,1H3,(H,15,16,17)
• InChIKey: WORKMFAHCAAQPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one
• IUPAC传统名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one
• 别名: 4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5466042
• LogD (pH = 7.4): 0.53962725
• Log P: 0.547399
• 摩尔折射率: 64.6883 cm^3
• 极化性: 23.542315 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.67
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4