2-[(2-hydroxyethyl)({3-[5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]propyl})amino]ethan-1-ol

• ChemBase编号: 456804
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c2c(nc[nH]2)C)c(ncn1CCCN(CCO)CCO)c1ccccc1
• Canonical SMILES: OCCN(CCO)CCCn1cnc(c1c1[nH]cnc1C)c1ccccc1
• InChI: InChI=1S/C20H27N5O2/c1-16-18(22-14-21-16)20-19(17-6-3-2-4-7-17)23-15-25(20)9-5-8-24(10-12-26)11-13-27/h2-4,6-7,14-15,26-27H,5,8-13H2,1H3,(H,21,22)
• InChIKey: ZVWXLAYJEMZMIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-hydroxyethyl)({3-[5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]propyl})amino]ethan-1-ol
• IUPAC传统名: 2-[(2-hydroxyethyl)({3-[5-(5-methyl-3H-imidazol-4-yl)-4-phenylimidazol-1-yl]propyl})amino]ethanol
• 别名: 2,2'-{[3-(5'-methyl-5-phenyl-3H,3'H-4,4'-biimidazol-3-yl)propyl]imino}diethanol

理论计算性质

JChem

• Acid pKa: 13.041067
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.5736947
• LogD (pH = 7.4): -1.44747
• Log P: 0.31005552
• 摩尔折射率: 106.5803 cm^3
• 极化性: 43.211784 Å^3
• 极化表面积: 90.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.27
• LOG S: -1.97
• 极化表面积: 90.2 Å^2
• 可自由旋转的化学键: 10