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

• ChemBase编号: 582348
• 分子式: C12H13N7S
• 平均质量: 287.34352
• 单一同位素质量: 287.09531445
• SMILES: c1(nnn(c1)Cc1nc2n(c1)CCS2)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1nnn(c1)Cc1cn2c(n1)SCC2
• InChI: InChI=1S/C12H13N7S/c1-17-3-2-13-11(17)10-8-19(16-15-10)7-9-6-18-4-5-20-12(18)14-9/h2-3,6,8H,4-5,7H2,1H3
• InChIKey: HZVAEGKHZDEYEQ-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-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-(1-methylimidazol-2-yl)-1,2,3-triazole
• 别名: 6-{[4-(1-methyl-1H-imidazol-2-yl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2188718
• LogD (pH = 7.4): 1.3269725
• Log P: 1.3284645
• 摩尔折射率: 98.3078 cm^3
• 极化性: 29.250896 Å^3
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.25
• LOG S: -1.54
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 3