1-(4-{1-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-1H-1,2,3-triazol-4-yl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 747365
• 分子式: C16H18N4OS2
• 平均质量: 346.47032
• 单一同位素质量: 346.09220322
• SMILES: c1(nc(c(s1)C)C)C(n1nnc(c2cc(sc2)C(=O)C)c1)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)n1nnc(c1)c1csc(c1)C(=O)C
• InChI: InChI=1S/C16H18N4OS2/c1-5-14(16-17-9(2)11(4)23-16)20-7-13(18-19-20)12-6-15(10(3)21)22-8-12/h6-8,14H,5H2,1-4H3
• InChIKey: SKBZAFKNJFMKMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-1H-1,2,3-triazol-4-yl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-1,2,3-triazol-4-yl}thiophen-2-yl)ethanone
• 别名: 1-(4-{1-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1H-1,2,3-triazol-4-yl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.822516
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8471386
• LogD (pH = 7.4): 3.8487637
• Log P: 3.8487847
• 摩尔折射率: 103.189 cm^3
• 极化性: 35.974678 Å^3
• 极化表面积: 60.67 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: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.49
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 5