4-({5-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4-phenyl-1H-imidazol-1-yl}methyl)phenol

• ChemBase编号: 722426
• 分子式: C23H18N2O2S
• 平均质量: 386.46622
• 单一同位素质量: 386.10889883
• SMILES: c1(n(cnc1c1ccccc1)Cc1ccc(cc1)O)c1scc(c1)C#CCO
• Canonical SMILES: OCC#Cc1csc(c1)c1n(cnc1c1ccccc1)Cc1ccc(cc1)O
• InChI: InChI=1S/C23H18N2O2S/c26-12-4-5-18-13-21(28-15-18)23-22(19-6-2-1-3-7-19)24-16-25(23)14-17-8-10-20(27)11-9-17/h1-3,6-11,13,15-16,26-27H,12,14H2
• InChIKey: DAUBRXBGSQGIJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4-phenyl-1H-imidazol-1-yl}methyl)phenol
• IUPAC传统名: 4-({5-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4-phenylimidazol-1-yl}methyl)phenol
• 别名: 4-({5-[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]-4-phenyl-1H-imidazol-1-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 10.254321
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.489254
• LogD (pH = 7.4): 4.5813494
• Log P: 4.583304
• 摩尔折射率: 109.6186 cm^3
• 极化性: 44.73675 Å^3
• 极化表面积: 58.28 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: 2
• Log P: 3.39
• LOG S: -4.33
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 6