2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-3-phenylpropanoic acid

• ChemBase编号: 780545
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1(c2c(nc[nH]2)C)n(C(C(=O)O)Cc2ccccc2)ccn1
• Canonical SMILES: OC(=O)C(n1ccnc1c1[nH]cnc1C)Cc1ccccc1
• InChI: InChI=1S/C16H16N4O2/c1-11-14(19-10-18-11)15-17-7-8-20(15)13(16(21)22)9-12-5-3-2-4-6-12/h2-8,10,13H,9H2,1H3,(H,18,19)(H,21,22)
• InChIKey: HADSHKFZUFWJHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-3-phenylpropanoic acid
• IUPAC传统名: 2-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]-3-phenylpropanoic acid
• 别名: 2-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)-3-phenylpropanoic acid

理论计算性质

JChem

• Acid pKa: 3.812635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.36945456
• LogD (pH = 7.4): -0.8783897
• Log P: 0.37909365
• 摩尔折射率: 91.6324 cm^3
• 极化性: 31.6137 Å^3
• 极化表面积: 83.8 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: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -2.99
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5