2,2,2-trifluoro-N-(2-{[3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}ethyl)acetamide

• ChemBase编号: 855315
• 分子式: C11H15F3N4O2
• 平均质量: 292.2576096
• 单一同位素质量: 292.1147104
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)NCCNC(=O)C(F)(F)F
• Canonical SMILES: CC(c1cc([nH]n1)C(=O)NCCNC(=O)C(F)(F)F)C
• InChI: InChI=1S/C11H15F3N4O2/c1-6(2)7-5-8(18-17-7)9(19)15-3-4-16-10(20)11(12,13)14/h5-6H,3-4H2,1-2H3,(H,15,19)(H,16,20)(H,17,18)
• InChIKey: WMUXJAWWGHSXHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-N-(2-{[3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}ethyl)acetamide
• IUPAC传统名: 2,2,2-trifluoro-N-{2-[(5-isopropyl-2H-pyrazol-3-yl)formamido]ethyl}acetamide
• 别名: 3-isopropyl-N-{2-[(trifluoroacetyl)amino]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.0280604
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.7023839
• LogD (pH = 7.4): -0.024010653
• Log P: 0.800831
• 摩尔折射率: 65.7947 cm^3
• 极化性: 23.608805 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 0.01
• LOG S: -2.65
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5