N-(1-{2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl}-1H-pyrazol-4-yl)-2-(phenylsulfanyl)acetamide

• ChemBase编号: 502958
• 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(Cc2cnccc2)CC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCN(CC1)Cc1cccnc1)CSc1ccccc1
• InChI: InChI=1S/C23H26N6O2S/c30-22(18-32-21-6-2-1-3-7-21)26-20-14-25-29(16-20)17-23(31)28-11-9-27(10-12-28)15-19-5-4-8-24-13-19/h1-8,13-14,16H,9-12,15,17-18H2,(H,26,30)
• InChIKey: SBNJUGSJDMVDCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl}-1H-pyrazol-4-yl)-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-(1-{2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl}pyrazol-4-yl)-2-(phenylsulfanyl)acetamide
• 别名: N-(1-{2-oxo-2-[4-(3-pyridinylmethyl)-1-piperazinyl]ethyl}-1H-pyrazol-4-yl)-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 11.537805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1899631
• LogD (pH = 7.4): 1.0649159
• Log P: 1.1025875
• 摩尔折射率: 138.4358 cm^3
• 极化性: 48.250706 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.42
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 8