2-(2-phenyl-1,3-thiazol-4-yl)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 742849
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: n1c(scc1CC(=O)N1CC(c2[nH]ncc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccn[nH]1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N4OS/c24-18(23-10-4-7-15(12-23)17-8-9-20-22-17)11-16-13-25-19(21-16)14-5-2-1-3-6-14/h1-3,5-6,8-9,13,15H,4,7,10-12H2,(H,20,22)
• InChIKey: BKFPYEXSISRYEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenyl-1,3-thiazol-4-yl)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-phenyl-1,3-thiazol-4-yl)-1-[3-(2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• 别名: 1-[(2-phenyl-1,3-thiazol-4-yl)acetyl]-3-(1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 13.5488825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7794855
• LogD (pH = 7.4): 2.7797902
• Log P: 2.7797942
• 摩尔折射率: 109.2479 cm^3
• 极化性: 38.14633 Å^3
• 极化表面积: 61.88 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: 3.12
• LOG S: -4.43
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4