2-[1-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-1H-imidazol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 491762
• 分子式: C16H16N6S2
• 平均质量: 356.46844
• 单一同位素质量: 356.08778654
• SMILES: c12n(nc(s1)C)cc(n2)Cn1c(c2nc3c(s2)CCCC3)ncc1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)Cn1ccnc1c1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H16N6S2/c1-10-20-22-9-11(18-16(22)23-10)8-21-7-6-17-14(21)15-19-12-4-2-3-5-13(12)24-15/h6-7,9H,2-5,8H2,1H3
• InChIKey: UXMWFWCEUWMFNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-1H-imidazol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-[1-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)imidazol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-{1-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydro-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2938807
• LogD (pH = 7.4): 3.3360627
• Log P: 3.3366306
• 摩尔折射率: 135.2636 cm^3
• 极化性: 34.962444 Å^3
• 极化表面积: 60.9 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: 4.35
• LOG S: -5.51
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 3