2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(3,3,3-trifluoropropanamido)acetic acid

• ChemBase编号: 602246
• 分子式: C10H12F3N3O3
• 平均质量: 279.2157896
• 单一同位素质量: 279.08307592
• SMILES: c1(C(NC(=O)CC(F)(F)F)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: O=C(CC(F)(F)F)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C10H12F3N3O3/c1-4-7(5(2)16-15-4)8(9(18)19)14-6(17)3-10(11,12)13/h8H,3H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)
• InChIKey: HBZKXUGQGOMUHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(3,3,3-trifluoropropanamido)acetic acid
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)(3,3,3-trifluoropropanamido)acetic acid
• 别名: (3,5-dimethyl-1H-pyrazol-4-yl)[(3,3,3-trifluoropropanoyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.7110653
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6904112
• LogD (pH = 7.4): -3.1051285
• Log P: -0.25924054
• 摩尔折射率: 58.7931 cm^3
• 极化性: 21.335829 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.56
• LOG S: -1.71
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4