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

• ChemBase编号: 703900
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c12nc(cn1CCS2)Cn1nnc(c1)CC(c1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)C(Cc1nnn(c1)Cc1cn2c(n1)SCC2)C
• InChI: InChI=1S/C16H19N5OS/c1-11(15-4-3-12(2)22-15)7-13-9-21(19-18-13)10-14-8-20-5-6-23-16(20)17-14/h3-4,8-9,11H,5-7,10H2,1-2H3
• InChIKey: BAEMSLMWOJRVRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-[2-(5-methylfuran-2-yl)propyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-[2-(5-methylfuran-2-yl)propyl]-1,2,3-triazole
• 别名: 6-({4-[2-(5-methyl-2-furyl)propyl]-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): 2.650909
• LogD (pH = 7.4): 2.691249
• Log P: 2.6917899
• 摩尔折射率: 101.8073 cm^3
• 极化性: 33.98872 Å^3
• 极化表面积: 61.67 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: 1.92
• LOG S: -3.24
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 5