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

• ChemBase编号: 719724
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(c2n(cnc2c2ccccc2)CC(=O)O)c(nn(c1)CCO)C
• Canonical SMILES: OCCn1nc(c(c1)c1n(cnc1c1ccccc1)CC(=O)O)C
• InChI: InChI=1S/C17H18N4O3/c1-12-14(9-21(19-12)7-8-22)17-16(13-5-3-2-4-6-13)18-11-20(17)10-15(23)24/h2-6,9,11,22H,7-8,10H2,1H3,(H,23,24)
• InChIKey: HTZIVLPROQQAQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9984324
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.33099598
• LogD (pH = 7.4): -1.9398642
• Log P: -0.058910377
• 摩尔折射率: 99.5592 cm^3
• 极化性: 36.02129 Å^3
• 极化表面积: 93.17 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: 5
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.19
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 6