2-{[(2,3-difluoro-4-methoxyphenyl)methyl]amino}-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 601890
• 分子式: C17H22F2N4O2
• 平均质量: 352.3789864
• 单一同位素质量: 352.1710824
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CNCc1c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNCC(=O)Nc1c(C)nn(c1C)CC
• InChI: InChI=1S/C17H22F2N4O2/c1-5-23-11(3)17(10(2)22-23)21-14(24)9-20-8-12-6-7-13(25-4)16(19)15(12)18/h6-7,20H,5,8-9H2,1-4H3,(H,21,24)
• InChIKey: WMRBXWODJVXEKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2,3-difluoro-4-methoxyphenyl)methyl]amino}-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-{[(2,3-difluoro-4-methoxyphenyl)methyl]amino}-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide
• 别名: 2-[(2,3-difluoro-4-methoxybenzyl)amino]-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.4317045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.012428728
• LogD (pH = 7.4): 1.4835739
• Log P: 1.687212
• 摩尔折射率: 103.9571 cm^3
• 极化性: 34.04889 Å^3
• 极化表面积: 68.18 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: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.52
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7