6-methyl-1-[2-(methylsulfanyl)phenyl]-4-(1H-pyrazol-3-ylmethyl)piperazin-2-one

• ChemBase编号: 530762
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: N1(C(=O)CN(CC1C)Cc1n[nH]cc1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1N1C(C)CN(CC1=O)Cc1cc[nH]n1
• InChI: InChI=1S/C16H20N4OS/c1-12-9-19(10-13-7-8-17-18-13)11-16(21)20(12)14-5-3-4-6-15(14)22-2/h3-8,12H,9-11H2,1-2H3,(H,17,18)
• InChIKey: WIWPLQKHRWLYPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-[2-(methylsulfanyl)phenyl]-4-(1H-pyrazol-3-ylmethyl)piperazin-2-one
• IUPAC传统名: 6-methyl-1-[2-(methylsulfanyl)phenyl]-4-(1H-pyrazol-3-ylmethyl)piperazin-2-one
• 别名: 6-methyl-1-[2-(methylthio)phenyl]-4-(1H-pyrazol-3-ylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.190574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9087995
• LogD (pH = 7.4): 1.9493743
• Log P: 1.949917
• 摩尔折射率: 90.4524 cm^3
• 极化性: 34.6577 Å^3
• 极化表面积: 52.23 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: 3.24
• LOG S: -2.23
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3