2-[5-(1-ethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-3-hydroxypropanoic acid

• ChemBase编号: 677264
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: n1(c(c2cn(nc2)CC)c(nc1)c1ccccc1)C(C(=O)O)CO
• Canonical SMILES: OCC(n1cnc(c1c1cnn(c1)CC)c1ccccc1)C(=O)O
• InChI: InChI=1S/C17H18N4O3/c1-2-20-9-13(8-19-20)16-15(12-6-4-3-5-7-12)18-11-21(16)14(10-22)17(23)24/h3-9,11,14,22H,2,10H2,1H3,(H,23,24)
• InChIKey: PMCPJKYRGQUZAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-ethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-3-hydroxypropanoic acid
• IUPAC传统名: 2-[5-(1-ethylpyrazol-4-yl)-4-phenylimidazol-1-yl]-3-hydroxypropanoic acid
• 别名: 2-[5-(1-ethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-3-hydroxypropanoic acid

理论计算性质

JChem

• Acid pKa: 3.9570735
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.083154686
• LogD (pH = 7.4): -1.5235518
• Log P: 0.36168054
• 摩尔折射率: 99.4616 cm^3
• 极化性: 36.101593 Å^3
• 极化表面积: 93.17 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: 5
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.51
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 6