N-(1-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(phenylsulfanyl)acetamide

• ChemBase编号: 427686
• 分子式: C23H27N7O2S
• 平均质量: 465.57118
• 单一同位素质量: 465.19469414
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)N1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCN(CC1)c1nc(C)cnc1C)CSc1ccccc1
• InChI: InChI=1S/C23H27N7O2S/c1-17-12-24-18(2)23(26-17)29-10-8-28(9-11-29)22(32)15-30-14-19(13-25-30)27-21(31)16-33-20-6-4-3-5-7-20/h3-7,12-14H,8-11,15-16H2,1-2H3,(H,27,31)
• InChIKey: MERFTGZFBIATQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-(1-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}pyrazol-4-yl)-2-(phenylsulfanyl)acetamide
• 别名: N-(1-{2-[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 11.537802
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.908178
• LogD (pH = 7.4): 0.9087226
• Log P: 0.90875995
• 摩尔折射率: 141.6613 cm^3
• 极化性: 48.68086 Å^3
• 极化表面积: 96.25 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: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -5.72
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 7