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

• ChemBase编号: 824364
• 分子式: C14H17N3O3S2
• 平均质量: 339.43308
• 单一同位素质量: 339.07113342
• SMILES: S(=O)(=O)(CCn1c(c2sc(C#CCO)cc2)ncc1)N(C)C
• Canonical SMILES: OCC#Cc1ccc(s1)c1nccn1CCS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H17N3O3S2/c1-16(2)22(19,20)11-9-17-8-7-15-14(17)13-6-5-12(21-13)4-3-10-18/h5-8,18H,9-11H2,1-2H3
• InChIKey: WZWFFRYOTWRQPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.004303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34377268
• LogD (pH = 7.4): 0.60703254
• Log P: 0.6120707
• 摩尔折射率: 94.148 cm^3
• 极化性: 33.85191 Å^3
• 极化表面积: 75.43 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: 1.13
• LOG S: -2.64
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6