3,3,3-trifluoro-2-[(5-methyl-1-propyl-1H-pyrazol-4-yl)formamido]propanoic acid

• ChemBase编号: 591899
• 分子式: C11H14F3N3O3
• 平均质量: 293.2423696
• 单一同位素质量: 293.09872598
• SMILES: c1(C(=O)NC(C(F)(F)F)C(=O)O)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC(C(F)(F)F)C(=O)O
• InChI: InChI=1S/C11H14F3N3O3/c1-3-4-17-6(2)7(5-15-17)9(18)16-8(10(19)20)11(12,13)14/h5,8H,3-4H2,1-2H3,(H,16,18)(H,19,20)
• InChIKey: BQFOYANRPLTGHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-2-[(5-methyl-1-propyl-1H-pyrazol-4-yl)formamido]propanoic acid
• IUPAC传统名: 3,3,3-trifluoro-2-[(5-methyl-1-propylpyrazol-4-yl)formamido]propanoic acid
• 别名: 3,3,3-trifluoro-N-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]alanine

理论计算性质

JChem

• Acid pKa: 3.164543
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1133983
• LogD (pH = 7.4): -2.1665359
• Log P: 1.0454577
• 摩尔折射率: 74.6388 cm^3
• 极化性: 22.9372 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: 3.08
• LOG S: -3.97
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6