N-(1-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(phenylsulfanyl)acetamide

• ChemBase编号: 542162
• 分子式: C23H26N6O2S
• 平均质量: 450.55654
• 单一同位素质量: 450.1837951
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)N1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCN(CC1)c1cccc(n1)C)CSc1ccccc1
• InChI: InChI=1S/C23H26N6O2S/c1-18-6-5-9-21(25-18)27-10-12-28(13-11-27)23(31)16-29-15-19(14-24-29)26-22(30)17-32-20-7-3-2-4-8-20/h2-9,14-15H,10-13,16-17H2,1H3,(H,26,30)
• InChIKey: CLBSZDUHWXHKAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-(1-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}pyrazol-4-yl)-2-(phenylsulfanyl)acetamide
• 别名: N-(1-{2-[4-(6-methyl-2-pyridinyl)-1-piperazinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 11.537821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4845504
• LogD (pH = 7.4): 1.7895672
• Log P: 1.9950622
• 摩尔折射率: 139.2267 cm^3
• 极化性: 47.796165 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -5.99
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7