2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]acetamide

• ChemBase编号: 685168
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(nc(c(c1C)CC(=O)NCc1c(nc(cc1C)C)OC)C)c1ccccc1
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)Cc1c(C)nn(c1C)c1ccccc1)C
• InChI: InChI=1S/C22H26N4O2/c1-14-11-15(2)24-22(28-5)20(14)13-23-21(27)12-19-16(3)25-26(17(19)4)18-9-7-6-8-10-18/h6-11H,12-13H2,1-5H3,(H,23,27)
• InChIKey: WWTUKCBFBVFBHX-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-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.270227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0054228
• LogD (pH = 7.4): 3.0325003
• Log P: 3.032856
• 摩尔折射率: 111.0525 cm^3
• 极化性: 42.403767 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.69
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6