1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one

• ChemBase编号: 819445
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c12nc(CC(=O)N3CCC(c4c(cn[nH]4)CC)CC3)cn1ccs2
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C17H21N5OS/c1-2-12-10-18-20-16(12)13-3-5-21(6-4-13)15(23)9-14-11-22-7-8-24-17(22)19-14/h7-8,10-11,13H,2-6,9H2,1H3,(H,18,20)
• InChIKey: CBIAFSBOSKBZDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one
• IUPAC传统名: 1-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethanone
• 别名: 6-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• Acid pKa: 15.280215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8189688
• LogD (pH = 7.4): 1.8324944
• Log P: 1.8326695
• 摩尔折射率: 106.1333 cm^3
• 极化性: 35.3761 Å^3
• 极化表面积: 66.29 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: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.38
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4