2-methyl-4-(4-{1-[1-(pyridin-4-yl)propyl]-1H-imidazol-2-yl}phenyl)but-3-yn-2-ol

• ChemBase编号: 317593
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: n1(c(ncc1)c1ccc(C#CC(O)(C)C)cc1)C(c1ccncc1)CC
• Canonical SMILES: CCC(n1ccnc1c1ccc(cc1)C#CC(O)(C)C)c1ccncc1
• InChI: InChI=1S/C22H23N3O/c1-4-20(18-10-13-23-14-11-18)25-16-15-24-21(25)19-7-5-17(6-8-19)9-12-22(2,3)26/h5-8,10-11,13-16,20,26H,4H2,1-3H3
• InChIKey: SYMJUACITWLFCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{1-[1-(pyridin-4-yl)propyl]-1H-imidazol-2-yl}phenyl)but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-(4-{1-[1-(pyridin-4-yl)propyl]imidazol-2-yl}phenyl)but-3-yn-2-ol
• 别名: 2-methyl-4-{4-[1-(1-pyridin-4-ylpropyl)-1H-imidazol-2-yl]phenyl}but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.71244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1454093
• LogD (pH = 7.4): 3.9286046
• Log P: 3.9527662
• 摩尔折射率: 111.9144 cm^3
• 极化性: 40.292137 Å^3
• 极化表面积: 50.94 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: 3.47
• LOG S: -3.38
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 6