3-(5-{1-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-imidazol-2-yl}thiophen-2-yl)prop-2-yn-1-ol

• ChemBase编号: 472768
• 分子式: C15H15N5OS
• 平均质量: 313.3775
• 单一同位素质量: 313.09973113
• SMILES: c1(c2sc(C#CCO)cc2)n(CCc2n(cnn2)C)ccn1
• Canonical SMILES: OCC#Cc1ccc(s1)c1nccn1CCc1nncn1C
• InChI: InChI=1S/C15H15N5OS/c1-19-11-17-18-14(19)6-8-20-9-7-16-15(20)13-5-4-12(22-13)3-2-10-21/h4-5,7,9,11,21H,6,8,10H2,1H3
• InChIKey: JUEHWHTXYZXDFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.004308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6269616
• LogD (pH = 7.4): 0.8935902
• Log P: 0.8987105
• 摩尔折射率: 94.8396 cm^3
• 极化性: 31.959473 Å^3
• 极化表面积: 68.76 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: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.08
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 6