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

• ChemBase编号: 485538
• 分子式: C23H25N5O2S
• 平均质量: 435.5419
• 单一同位素质量: 435.17289607
• SMILES: N1(C(=O)Cn2ncc(c2)NC(=O)CSc2ccccc2)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCCCC1c1ccccn1)CSc1ccccc1
• InChI: InChI=1S/C23H25N5O2S/c29-22(17-31-19-8-2-1-3-9-19)26-18-14-25-27(15-18)16-23(30)28-13-7-5-11-21(28)20-10-4-6-12-24-20/h1-4,6,8-10,12,14-15,21H,5,7,11,13,16-17H2,(H,26,29)
• InChIKey: WTLWYARYBCSIAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-oxo-2-[2-(pyridin-2-yl)piperidin-1-yl]ethyl}-1H-pyrazol-4-yl)-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-(1-{2-oxo-2-[2-(pyridin-2-yl)piperidin-1-yl]ethyl}pyrazol-4-yl)-2-(phenylsulfanyl)acetamide
• 别名: N-(1-{2-oxo-2-[2-(2-pyridinyl)-1-piperidinyl]ethyl}-1H-pyrazol-4-yl)-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 11.537801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.384972
• LogD (pH = 7.4): 2.399049
• Log P: 2.3992622
• 摩尔折射率: 133.7508 cm^3
• 极化性: 46.723022 Å^3
• 极化表面积: 80.12 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: 2.27
• LOG S: -6.0
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7