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

• ChemBase编号: 447916
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1nc(cc1)c1ccccc1
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccn1)C)Cn1ccc(n1)c1ccccc1
• InChI: InChI=1S/C20H18N6O/c1-15-13-19(26(23-15)18-9-5-6-11-21-18)22-20(27)14-25-12-10-17(24-25)16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,22,27)
• InChIKey: CRQAJIUMFBJEJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.629836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0294201
• LogD (pH = 7.4): 3.0297253
• Log P: 3.0297315
• 摩尔折射率: 114.4506 cm^3
• 极化性: 39.833733 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: 3.27
• LOG S: -3.9
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5