2-({5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazol-3-yl}formamido)acetamide

• ChemBase编号: 535342
• 分子式: C14H13F3N4O3
• 平均质量: 342.2732296
• 单一同位素质量: 342.09397496
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NCC(=O)N
• Canonical SMILES: NC(=O)CNC(=O)c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H13F3N4O3/c15-14(16,17)8-2-1-3-10(4-8)24-7-9-5-11(21-20-9)13(23)19-6-12(18)22/h1-5H,6-7H2,(H2,18,22)(H,19,23)(H,20,21)
• InChIKey: WAULKYUJUCTRPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazol-3-yl}formamido)acetamide
• IUPAC传统名: 2-({5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazol-3-yl}formamido)acetamide
• 别名: N-(2-amino-2-oxoethyl)-5-{[3-(trifluoromethyl)phenoxy]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.104084
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.773182
• LogD (pH = 7.4): 0.764998
• Log P: 0.77328867
• 摩尔折射率: 78.1823 cm^3
• 极化性: 28.357187 Å^3
• 极化表面积: 110.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.34
• LOG S: -3.3
• 极化表面积: 110.1 Å^2
• 可自由旋转的化学键: 7