2-{[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}-2-[2-(trifluoromethyl)phenyl]acetic acid

• ChemBase编号: 864568
• 分子式: C17H18F3N3O3
• 平均质量: 369.3383296
• 单一同位素质量: 369.13002611
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC(c1c(C(F)(F)F)cccc1)C(=O)O
• Canonical SMILES: OC(=O)C(c1ccccc1C(F)(F)F)NC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C17H18F3N3O3/c1-9(2)12-8-13(23(3)22-12)15(24)21-14(16(25)26)10-6-4-5-7-11(10)17(18,19)20/h4-9,14H,1-3H3,(H,21,24)(H,25,26)
• InChIKey: HKSIJJRKNQFMSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}-2-[2-(trifluoromethyl)phenyl]acetic acid
• IUPAC传统名: [(5-isopropyl-2-methylpyrazol-3-yl)formamido][2-(trifluoromethyl)phenyl]acetic acid
• 别名: {[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}[2-(trifluoromethyl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.7059937
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2626908
• LogD (pH = 7.4): -0.24330154
• Log P: 2.958574
• 摩尔折射率: 99.0231 cm^3
• 极化性: 32.231113 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: 2.27
• LOG S: -3.83
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6