4,4,4-trifluoro-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}butanamide

• ChemBase编号: 524468
• 分子式: C15H16F3N3O
• 平均质量: 311.3022496
• 单一同位素质量: 311.12454681
• SMILES: n1(nccc1)c1ccc(CN(C(=O)CCC(F)(F)F)C)cc1
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)CCC(F)(F)F
• InChI: InChI=1S/C15H16F3N3O/c1-20(14(22)7-8-15(16,17)18)11-12-3-5-13(6-4-12)21-10-2-9-19-21/h2-6,9-10H,7-8,11H2,1H3
• InChIKey: QYQLDCJWRJJMOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}butanamide
• IUPAC传统名: 4,4,4-trifluoro-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}butanamide
• 别名: 4,4,4-trifluoro-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]butanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5625644
• LogD (pH = 7.4): 2.5626209
• Log P: 2.5626216
• 摩尔折射率: 77.2448 cm^3
• 极化性: 28.882732 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: 2.11
• LOG S: -3.27
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6