6-methyl-4-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-1-[2-(methylsulfanyl)phenyl]piperazin-2-one

• ChemBase编号: 482968
• 分子式: C21H22N4O3S
• 平均质量: 410.48938
• 单一同位素质量: 410.14126158
• SMILES: c1(C(=O)N2CC(=O)N(C(C2)C)c2c(SC)cccc2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: CSc1ccccc1N1C(C)CN(CC1=O)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C21H22N4O3S/c1-13-11-24(12-20(26)25(13)17-6-4-5-7-19(17)29-3)21(27)16-10-15(22-23-16)18-9-8-14(2)28-18/h4-10,13H,11-12H2,1-3H3,(H,22,23)
• InChIKey: JYJXBOATOANATQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-1-[2-(methylsulfanyl)phenyl]piperazin-2-one
• IUPAC传统名: 6-methyl-4-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-1-[2-(methylsulfanyl)phenyl]piperazin-2-one
• 别名: 6-methyl-4-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-1-[2-(methylthio)phenyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 8.656229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4376285
• LogD (pH = 7.4): 2.415083
• Log P: 2.4379256
• 摩尔折射率: 113.486 cm^3
• 极化性: 43.72869 Å^3
• 极化表面积: 82.44 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: 4
• 质子供体: 1
• Log P: 4.89
• LOG S: -5.57
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 3