3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide

• ChemBase编号: 654507
• 分子式: C10H14F3N3O
• 平均质量: 249.2328696
• 单一同位素质量: 249.10889674
• SMILES: n1[nH]c(c(c1CCC(=O)NCC(F)(F)F)C)C
• Canonical SMILES: O=C(NCC(F)(F)F)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C10H14F3N3O/c1-6-7(2)15-16-8(6)3-4-9(17)14-5-10(11,12)13/h3-5H2,1-2H3,(H,14,17)(H,15,16)
• InChIKey: LQLWVNROWMGSHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.691105
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.3182114
• LogD (pH = 7.4): 1.3165094
• Log P: 1.3184751
• 摩尔折射率: 57.5901 cm^3
• 极化性: 20.554502 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.21
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5