2-(phenylsulfanyl)-N-[1-({[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]acetamide

• ChemBase编号: 513583
• 分子式: C20H18F3N5O2S
• 平均质量: 449.4494296
• 单一同位素质量: 449.1133305
• SMILES: C(C(F)(F)F)(NC(=O)Cn1ncc(c1)NC(=O)CSc1ccccc1)c1ncccc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NC(C(F)(F)F)c1ccccn1)CSc1ccccc1
• InChI: InChI=1S/C20H18F3N5O2S/c21-20(22,23)19(16-8-4-5-9-24-16)27-17(29)12-28-11-14(10-25-28)26-18(30)13-31-15-6-2-1-3-7-15/h1-11,19H,12-13H2,(H,26,30)(H,27,29)
• InChIKey: MWFNNKYNPJYPOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.682625
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2718744
• LogD (pH = 7.4): 2.260691
• Log P: 2.280316
• 摩尔折射率: 122.1622 cm^3
• 极化性: 41.23298 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.32
• LOG S: -5.87
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8