1-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(3-methylthiophen-2-yl)-1H-imidazole

• ChemBase编号: 464781
• 分子式: C15H15N5S2
• 平均质量: 329.4431
• 单一同位素质量: 329.07688751
• SMILES: c12n(nc(s1)C)cc(n2)CCn1c(c2c(ccs2)C)ncc1
• Canonical SMILES: Cc1sc2n(n1)cc(n2)CCn1ccnc1c1sccc1C
• InChI: InChI=1S/C15H15N5S2/c1-10-4-8-21-13(10)14-16-5-7-19(14)6-3-12-9-20-15(17-12)22-11(2)18-20/h4-5,7-9H,3,6H2,1-2H3
• InChIKey: USIAHFUQIFRYRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(3-methylthiophen-2-yl)-1H-imidazole
• IUPAC传统名: 1-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(3-methylthiophen-2-yl)imidazole
• 别名: 2-methyl-6-{2-[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]ethyl}imidazo[2,1-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.091183
• LogD (pH = 7.4): 3.3640301
• Log P: 3.3692653
• 摩尔折射率: 119.7238 cm^3
• 极化性: 33.502926 Å^3
• 极化表面积: 48.01 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: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.45
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 4