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

• ChemBase编号: 524761
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: c1(C(=O)NC(CC(=O)O)c2c(F)cccc2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NC(c1ccccc1F)CC(=O)O)C
• InChI: InChI=1S/C17H20FN3O3/c1-3-8-21-10-13(11(2)20-21)17(24)19-15(9-16(22)23)12-6-4-5-7-14(12)18/h4-7,10,15H,3,8-9H2,1-2H3,(H,19,24)(H,22,23)
• InChIKey: ALTDIQNYLBWOOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.883564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.49765745
• LogD (pH = 7.4): -1.0984726
• Log P: 2.030169
• 摩尔折射率: 98.0838 cm^3
• 极化性: 32.559277 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: 2.71
• LOG S: -3.94
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7