4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2-(trifluoromethyl)morpholine

• ChemBase编号: 621822
• 分子式: C13H18F3N3O2
• 平均质量: 305.2961296
• 单一同位素质量: 305.13511149
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C13H18F3N3O2/c1-3-4-19-9(2)10(7-17-19)12(20)18-5-6-21-11(8-18)13(14,15)16/h7,11H,3-6,8H2,1-2H3
• InChIKey: UIFVCQKDCRBIPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-(5-methyl-1-propylpyrazole-4-carbonyl)-2-(trifluoromethyl)morpholine
• 别名: 4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.574309
• LogD (pH = 7.4): 1.5743523
• Log P: 1.5743529
• 摩尔折射率: 82.4503 cm^3
• 极化性: 25.852064 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.19
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4