2-[4-(4-methoxyphenyl)-1H-pyrazol-1-yl]-N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 448344
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1ncc(c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cnn(c1)CC(=O)Nc1cc(nn1c1ccccn1)C
• InChI: InChI=1S/C21H20N6O2/c1-15-11-20(27(25-15)19-5-3-4-10-22-19)24-21(28)14-26-13-17(12-23-26)16-6-8-18(29-2)9-7-16/h3-13H,14H2,1-2H3,(H,24,28)
• InChIKey: JWLPFJTXRZYMOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-methoxyphenyl)-1H-pyrazol-1-yl]-N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-[4-(4-methoxyphenyl)pyrazol-1-yl]-N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]acetamide
• 别名: 2-[4-(4-methoxyphenyl)-1H-pyrazol-1-yl]-N-(3-methyl-1-pyridin-2-yl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.629836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4859495
• LogD (pH = 7.4): 2.4862041
• Log P: 2.4862099
• 摩尔折射率: 121.2858 cm^3
• 极化性: 42.344364 Å^3
• 极化表面积: 86.86 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: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.64
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6