2-{4-[2-(2-methoxyphenyl)acetamido]-1H-pyrazol-1-yl}-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]acetamide

• ChemBase编号: 641571
• 分子式: C20H19F3N4O4
• 平均质量: 436.3844696
• 单一同位素质量: 436.13583977
• SMILES: C(C(F)(F)F)(c1occc1)NC(=O)Cn1ncc(c1)NC(=O)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CC(=O)Nc1cnn(c1)CC(=O)NC(C(F)(F)F)c1ccco1
• InChI: InChI=1S/C20H19F3N4O4/c1-30-15-6-3-2-5-13(15)9-17(28)25-14-10-24-27(11-14)12-18(29)26-19(20(21,22)23)16-7-4-8-31-16/h2-8,10-11,19H,9,12H2,1H3,(H,25,28)(H,26,29)
• InChIKey: FPEBLEPQXMFMSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2-methoxyphenyl)acetamido]-1H-pyrazol-1-yl}-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]acetamide
• IUPAC传统名: 2-{4-[2-(2-methoxyphenyl)acetamido]pyrazol-1-yl}-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]acetamide
• 别名: 2-(2-methoxyphenyl)-N-[1-(2-oxo-2-{[2,2,2-trifluoro-1-(2-furyl)ethyl]amino}ethyl)-1H-pyrazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 8.426714
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0093124
• LogD (pH = 7.4): 1.9753827
• Log P: 2.0097847
• 摩尔折射率: 115.9368 cm^3
• 极化性: 38.598343 Å^3
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.37
• LOG S: -5.31
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 7