4-(5-ethylfuran-2-yl)-1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-1,2,3-triazole

• ChemBase编号: 523997
• 分子式: C14H15N5OS
• 平均质量: 301.3668
• 单一同位素质量: 301.09973113
• SMILES: c1(nnn(c1)Cc1nc2n(c1)CCS2)c1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)c1nnn(c1)Cc1cn2c(n1)SCC2
• InChI: InChI=1S/C14H15N5OS/c1-2-11-3-4-13(20-11)12-9-19(17-16-12)8-10-7-18-5-6-21-14(18)15-10/h3-4,7,9H,2,5-6,8H2,1H3
• InChIKey: CZEHTGLWIQCBBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-ethylfuran-2-yl)-1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-(5-ethylfuran-2-yl)-1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2,3-triazole
• 别名: 6-{[4-(5-ethyl-2-furyl)-1H-1,2,3-triazol-1-yl]methyl}-2,3-dihydroimidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5871837
• LogD (pH = 7.4): 2.6275034
• Log P: 2.628044
• 摩尔折射率: 92.5555 cm^3
• 极化性: 31.80843 Å^3
• 极化表面积: 61.67 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: 0
• Log P: 1.53
• LOG S: -2.71
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 4