4-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 665500
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(n(ccn1)CCN(C)C)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: CN(CCn1ccnc1c1ccc(cc1)C#CC(O)(C)C)C
• InChI: InChI=1S/C18H23N3O/c1-18(2,22)10-9-15-5-7-16(8-6-15)17-19-11-12-21(17)14-13-20(3)4/h5-8,11-12,22H,13-14H2,1-4H3
• InChIKey: JYNVVPQQLQTGIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}phenyl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}phenyl)-2-methylbut-3-yn-2-ol
• 别名: 4-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}phenyl)-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.712481
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.27955
• LogD (pH = 7.4): 0.71806204
• Log P: 2.5255125
• 摩尔折射率: 98.535 cm^3
• 极化性: 34.96073 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.46
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6