1-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-4-(1H-imidazol-2-yl)-1H-1,2,3-triazole

• ChemBase编号: 601798
• 分子式: C13H16N6S
• 平均质量: 288.37134
• 单一同位素质量: 288.11571554
• SMILES: c1(nc(c(s1)C)C)C(n1nnc(c1)c1ncc[nH]1)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)n1nnc(c1)c1[nH]ccn1
• InChI: InChI=1S/C13H16N6S/c1-4-11(13-16-8(2)9(3)20-13)19-7-10(17-18-19)12-14-5-6-15-12/h5-7,11H,4H2,1-3H3,(H,14,15)
• InChIKey: JTTLJOFVDLJQGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-4-(1H-imidazol-2-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-4-(1H-imidazol-2-yl)-1,2,3-triazole
• 别名: 1-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-4-(1H-imidazol-2-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 10.962223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.545261
• LogD (pH = 7.4): 2.6359043
• Log P: 2.6373305
• 摩尔折射率: 98.8165 cm^3
• 极化性: 29.708052 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.09
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4