3-{5-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]-4-phenyl-1H-imidazol-1-yl}butanoic acid

• ChemBase编号: 546014
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c2n(cnc2c2ccccc2)C(CC(=O)O)C)c(nn(c1)CCO)C
• Canonical SMILES: OCCn1nc(c(c1)c1c(ncn1C(CC(=O)O)C)c1ccccc1)C
• InChI: InChI=1S/C19H22N4O3/c1-13(10-17(25)26)23-12-20-18(15-6-4-3-5-7-15)19(23)16-11-22(8-9-24)21-14(16)2/h3-7,11-13,24H,8-10H2,1-2H3,(H,25,26)
• InChIKey: CRFPSXQVVZTDRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]-4-phenyl-1H-imidazol-1-yl}butanoic acid
• IUPAC传统名: 3-{5-[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-4-phenylimidazol-1-yl}butanoic acid
• 别名: 3-{5-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]-4-phenyl-1H-imidazol-1-yl}butanoic acid

理论计算性质

JChem

• Acid pKa: 4.340284
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.53838634
• LogD (pH = 7.4): -1.113736
• Log P: 0.79043937
• 摩尔折射率: 108.6774 cm^3
• 极化性: 39.707947 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: 2.86
• LOG S: -3.83
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 7