2-[(3-methyl-1-propyl-1H-pyrazol-4-yl)formamido]-2-[2-(trifluoromethyl)phenyl]acetic acid

• ChemBase编号: 602735
• 分子式: C17H18F3N3O3
• 平均质量: 369.3383296
• 单一同位素质量: 369.13002611
• SMILES: c1(C(=O)NC(c2c(C(F)(F)F)cccc2)C(=O)O)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NC(c1ccccc1C(F)(F)F)C(=O)O)C
• InChI: InChI=1S/C17H18F3N3O3/c1-3-8-23-9-12(10(2)22-23)15(24)21-14(16(25)26)11-6-4-5-7-13(11)17(18,19)20/h4-7,9,14H,3,8H2,1-2H3,(H,21,24)(H,25,26)
• InChIKey: IRENFGYVSJSXHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methyl-1-propyl-1H-pyrazol-4-yl)formamido]-2-[2-(trifluoromethyl)phenyl]acetic acid
• IUPAC传统名: [(3-methyl-1-propylpyrazol-4-yl)formamido][2-(trifluoromethyl)phenyl]acetic acid
• 别名: {[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]amino}[2-(trifluoromethyl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.580763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8533542
• LogD (pH = 7.4): -0.57510316
• Log P: 2.6340334
• 摩尔折射率: 99.2168 cm^3
• 极化性: 32.230267 Å^3
• 极化表面积: 84.22 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: 2
• Log P: 3.07
• LOG S: -4.51
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7