4-(5-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazol-2-yl}thiophen-2-yl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 705328
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1(c2sc(C#CC(O)(C)C)cc2)n(ccn1)CCc1nc[nH]c1
• Canonical SMILES: CC(C#Cc1ccc(s1)c1nccn1CCc1c[nH]cn1)(O)C
• InChI: InChI=1S/C17H18N4OS/c1-17(2,22)7-5-14-3-4-15(23-14)16-19-8-10-21(16)9-6-13-11-18-12-20-13/h3-4,8,10-12,22H,6,9H2,1-2H3,(H,18,20)
• InChIKey: NEUBRSILBUYLSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazol-2-yl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(5-{1-[2-(1H-imidazol-4-yl)ethyl]imidazol-2-yl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• 别名: 4-(5-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazol-2-yl}-2-thienyl)-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.580748
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2249678
• LogD (pH = 7.4): 2.2653515
• Log P: 2.340943
• 摩尔折射率: 98.9345 cm^3
• 极化性: 34.73881 Å^3
• 极化表面积: 66.73 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: 1.72
• LOG S: -3.05
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 6