2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 835057
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c12nc(CC(=O)N3C(CCn4nccc4)CCCC3)cn1ccs2
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C17H21N5OS/c23-16(12-14-13-20-10-11-24-17(20)19-14)22-8-2-1-4-15(22)5-9-21-7-3-6-18-21/h3,6-7,10-11,13,15H,1-2,4-5,8-9,12H2
• InChIKey: QGSMYRJBYZMSQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 6-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}ethyl)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): 1.6432364
• LogD (pH = 7.4): 1.6567576
• Log P: 1.6569327
• 摩尔折射率: 115.7336 cm^3
• 极化性: 35.453167 Å^3
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.02
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5