2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-methyl-N-[1-(pyridin-2-yl)propan-2-yl]acetamide

• ChemBase编号: 440112
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(nc(c(c1C)CC(=O)N(C(Cc1ncccc1)C)C)C)c1ccccc1
• Canonical SMILES: CC(N(C(=O)Cc1c(C)nn(c1C)c1ccccc1)C)Cc1ccccn1
• InChI: InChI=1S/C22H26N4O/c1-16(14-19-10-8-9-13-23-19)25(4)22(27)15-21-17(2)24-26(18(21)3)20-11-6-5-7-12-20/h5-13,16H,14-15H2,1-4H3
• InChIKey: QJUGTJAPQAQJRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-methyl-N-[1-(pyridin-2-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[1-(pyridin-2-yl)propan-2-yl]acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-methyl-N-(1-methyl-2-pyridin-2-ylethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.865856
• LogD (pH = 7.4): 2.9094281
• Log P: 2.910014
• 摩尔折射率: 108.1358 cm^3
• 极化性: 41.897377 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.56
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6