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

• ChemBase编号: 861961
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1nc(c(c1C)c1ccccc1)C
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccn1)C)Cn1nc(c(c1C)c1ccccc1)C
• InChI: InChI=1S/C22H22N6O/c1-15-13-20(28(25-15)19-11-7-8-12-23-19)24-21(29)14-27-17(3)22(16(2)26-27)18-9-5-4-6-10-18/h4-13H,14H2,1-3H3,(H,24,29)
• InChIKey: PJTYVMVJNBQCSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-4-phenyl-1H-pyrazol-1-yl)-N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-4-phenylpyrazol-1-yl)-N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]acetamide
• 别名: 2-(3,5-dimethyl-4-phenyl-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: 12.629612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9733467
• LogD (pH = 7.4): 2.9747918
• Log P: 2.9748127
• 摩尔折射率: 124.5638 cm^3
• 极化性: 43.360817 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.58
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5