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

• ChemBase编号: 533197
• 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)Cn1nc(cc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ccn(n1)CC(=O)Nc1cc(nn1c1ccccn1)C
• InChI: InChI=1S/C21H20N6O2/c1-15-12-20(27(24-15)19-8-3-4-10-22-19)23-21(28)14-26-11-9-18(25-26)16-6-5-7-17(13-16)29-2/h3-13H,14H2,1-2H3,(H,23,28)
• InChIKey: GEPNZVLKFYDUSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-methoxyphenyl)-1H-pyrazol-1-yl]-N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-[3-(3-methoxyphenyl)pyrazol-1-yl]-N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]acetamide
• 别名: 2-[3-(3-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): 2.8717604
• LogD (pH = 7.4): 2.872054
• Log P: 2.8720603
• 摩尔折射率: 120.9138 cm^3
• 极化性: 42.346592 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: 3.26
• LOG S: -4.82
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6