1-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(3-methylthiophen-2-yl)-1H-imidazole

• ChemBase编号: 694071
• 分子式: C14H12N4S2
• 平均质量: 300.40188
• 单一同位素质量: 300.0503384
• SMILES: c1(n(Cc2nc3n(c2)ccs3)ccn1)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1c1nccn1Cc1cn2c(n1)scc2
• InChI: InChI=1S/C14H12N4S2/c1-10-2-6-19-12(10)13-15-3-4-17(13)8-11-9-18-5-7-20-14(18)16-11/h2-7,9H,8H2,1H3
• InChIKey: VKEUKFUIBZAANI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(3-methylthiophen-2-yl)-1H-imidazole
• IUPAC传统名: 1-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(3-methylthiophen-2-yl)imidazole
• 别名: 6-{[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]methyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7543573
• LogD (pH = 7.4): 3.014926
• Log P: 3.0197415
• 摩尔折射率: 102.487 cm^3
• 极化性: 30.840097 Å^3
• 极化表面积: 35.12 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: 2
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.29
• 极化表面积: 35.12 Å^2
• 可自由旋转的化学键: 3