4,4,4-trifluoro-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]butanamide

• ChemBase编号: 514016
• 分子式: C11H16F3N3O
• 平均质量: 263.2594496
• 单一同位素质量: 263.12454681
• SMILES: n1n(cc(c1)CCN(C(=O)CCC(F)(F)F)C)C
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)CCC(F)(F)F
• InChI: InChI=1S/C11H16F3N3O/c1-16(10(18)3-5-11(12,13)14)6-4-9-7-15-17(2)8-9/h7-8H,3-6H2,1-2H3
• InChIKey: HVBYGVNTOWGRKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]butanamide
• IUPAC传统名: 4,4,4-trifluoro-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]butanamide
• 别名: 4,4,4-trifluoro-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]butanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1932223
• LogD (pH = 7.4): 1.193323
• Log P: 1.1933242
• 摩尔折射率: 72.5415 cm^3
• 极化性: 22.41616 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 0.58
• LOG S: -1.62
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6