3-[5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]propan-1-ol

• ChemBase编号: 520895
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(c2c(ncn2CCCO)c2ccccc2)c(nc([nH]1)CC)C
• Canonical SMILES: OCCCn1cnc(c1c1[nH]c(nc1C)CC)c1ccccc1
• InChI: InChI=1S/C18H22N4O/c1-3-15-20-13(2)16(21-15)18-17(14-8-5-4-6-9-14)19-12-22(18)10-7-11-23/h4-6,8-9,12,23H,3,7,10-11H2,1-2H3,(H,20,21)
• InChIKey: NECNCSXWQAYNAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]propan-1-ol
• IUPAC传统名: 3-[5-(2-ethyl-5-methyl-3H-imidazol-4-yl)-4-phenylimidazol-1-yl]propan-1-ol
• 别名: 3-(2'-ethyl-5'-methyl-5-phenyl-3H,3'H-4,4'-biimidazol-3-yl)propan-1-ol

理论计算性质

Provided by Chembridge

• LOG S: -3.18
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 2.01

JChem

• 摩尔折射率: 91.3365 cm^3
• 极化性: 37.334568 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.378172
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.84721565
• LogD (pH = 7.4): 1.7641855
• Log P: 1.8051136