2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-{3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 840929
• 分子式: C21H24N4OS2
• 平均质量: 412.57146
• 单一同位素质量: 412.13915341
• SMILES: c1(c(C2CN(C(=O)CSc3nc(cs3)C)CCC2)[nH]nc1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1c1ccccc1C)CSc1scc(n1)C
• InChI: InChI=1S/C21H24N4OS2/c1-14-6-3-4-8-17(14)18-10-22-24-20(18)16-7-5-9-25(11-16)19(26)13-28-21-23-15(2)12-27-21/h3-4,6,8,10,12,16H,5,7,9,11,13H2,1-2H3,(H,22,24)
• InChIKey: ZKCHFRSVLCQWLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.298142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5024533
• LogD (pH = 7.4): 3.5025575
• Log P: 3.502559
• 摩尔折射率: 116.444 cm^3
• 极化性: 45.418545 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 3.48
• LOG S: -6.45
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5