4,5-dimethyl-2-{2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]ethyl}-1,3-thiazole

• ChemBase编号: 448738
• 分子式: C15H17N3S2
• 平均质量: 303.44558
• 单一同位素质量: 303.08638956
• SMILES: c1(c2c(ccs2)C)n(ccn1)CCc1nc(c(s1)C)C
• Canonical SMILES: Cc1sc(nc1C)CCn1ccnc1c1sccc1C
• InChI: InChI=1S/C15H17N3S2/c1-10-5-9-19-14(10)15-16-6-8-18(15)7-4-13-17-11(2)12(3)20-13/h5-6,8-9H,4,7H2,1-3H3
• InChIKey: JKWDNJBTOSFVSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-2-{2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]ethyl}-1,3-thiazole
• IUPAC传统名: 4,5-dimethyl-2-{2-[2-(3-methylthiophen-2-yl)imidazol-1-yl]ethyl}-1,3-thiazole
• 别名: 4,5-dimethyl-2-{2-[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]ethyl}-1,3-thiazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.583946
• LogD (pH = 7.4): 3.8592024
• Log P: 3.8644676
• 摩尔折射率: 94.4374 cm^3
• 极化性: 32.240208 Å^3
• 极化表面积: 30.71 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: 2
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.56
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4