3-{2-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1H-imidazol-1-yl}-N,4-dimethylbenzamide

• ChemBase编号: 479241
• 分子式: C19H17N3O2S
• 平均质量: 351.42218
• 单一同位素质量: 351.1041478
• SMILES: n1(c(c2sc(C#CCO)cc2)ncc1)c1cc(C(=O)NC)ccc1C
• Canonical SMILES: OCC#Cc1ccc(s1)c1nccn1c1cc(ccc1C)C(=O)NC
• InChI: InChI=1S/C19H17N3O2S/c1-13-5-6-14(19(24)20-2)12-16(13)22-10-9-21-18(22)17-8-7-15(25-17)4-3-11-23/h5-10,12,23H,11H2,1-2H3,(H,20,24)
• InChIKey: QOXXEAZWCMPEPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1H-imidazol-1-yl}-N,4-dimethylbenzamide
• IUPAC传统名: 3-{2-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]imidazol-1-yl}-N,4-dimethylbenzamide
• 别名: 3-{2-[5-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]-1H-imidazol-1-yl}-N,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.987327
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.809799
• LogD (pH = 7.4): 2.9625628
• Log P: 2.965
• 摩尔折射率: 117.2461 cm^3
• 极化性: 37.826233 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.23
• LOG S: -4.52
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5