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

• ChemBase编号: 852114
• 分子式: C14H14N4S2
• 平均质量: 302.41776
• 单一同位素质量: 302.06598847
• SMILES: c1(n(Cc2nc3n(c2)CCS3)ccn1)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1c1nccn1Cc1cn2c(n1)SCC2
• InChI: InChI=1S/C14H14N4S2/c1-10-2-6-19-12(10)13-15-3-4-17(13)8-11-9-18-5-7-20-14(18)16-11/h2-4,6,9H,5,7-8H2,1H3
• InChIKey: VQXXXVFXDQTGPG-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}-2-(3-methylthiophen-2-yl)-1H-imidazole
• IUPAC传统名: 1-{2H,3H-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}-2,3-dihydroimidazo[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): 2.8864276
• LogD (pH = 7.4): 3.180905
• Log P: 3.1861994
• 摩尔折射率: 93.3505 cm^3
• 极化性: 31.942026 Å^3
• 极化表面积: 35.64 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: 1.42
• LOG S: -2.62
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 3