2-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}-1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-imidazole

• ChemBase编号: 859240
• 分子式: C15H15ClN6S
• 平均质量: 346.8378
• 单一同位素质量: 346.07674319
• SMILES: c1(c(nc2n1ccs2)Cl)c1n(ccn1)CCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCn1ccnc1c1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C15H15ClN6S/c1-10-9-11(2)22(19-10)6-5-20-4-3-17-14(20)12-13(16)18-15-21(12)7-8-23-15/h3-4,7-9H,5-6H2,1-2H3
• InChIKey: ARNNAPGBVFAWIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}-1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-imidazole
• IUPAC传统名: 2-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]imidazole
• 别名: 6-chloro-5-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.058476
• LogD (pH = 7.4): 2.2252648
• Log P: 2.2279625
• 摩尔折射率: 124.9427 cm^3
• 极化性: 34.510742 Å^3
• 极化表面积: 52.94 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: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.6
• 极化表面积: 52.94 Å^2
• 可自由旋转的化学键: 4