2-{[1-(propan-2-yl)-1H-pyrazol-4-yl]formamido}-2-[2-(trifluoromethyl)phenyl]acetic acid

• ChemBase编号: 674482
• 分子式: C16H16F3N3O3
• 平均质量: 355.3117496
• 单一同位素质量: 355.11437605
• SMILES: c1(C(=O)NC(c2c(C(F)(F)F)cccc2)C(=O)O)cn(nc1)C(C)C
• Canonical SMILES: OC(=O)C(c1ccccc1C(F)(F)F)NC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C16H16F3N3O3/c1-9(2)22-8-10(7-20-22)14(23)21-13(15(24)25)11-5-3-4-6-12(11)16(17,18)19/h3-9,13H,1-2H3,(H,21,23)(H,24,25)
• InChIKey: UBYBUJVDCWETRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(propan-2-yl)-1H-pyrazol-4-yl]formamido}-2-[2-(trifluoromethyl)phenyl]acetic acid
• IUPAC传统名: [(1-isopropylpyrazol-4-yl)formamido][2-(trifluoromethyl)phenyl]acetic acid
• 别名: {[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]amino}[2-(trifluoromethyl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.6104784
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6544358
• LogD (pH = 7.4): -0.79878885
• Log P: 2.5410664
• 摩尔折射率: 94.5201 cm^3
• 极化性: 30.496647 Å^3
• 极化表面积: 84.22 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: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.87
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6