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

• ChemBase编号: 784460
• 分子式: C13H13N7O
• 平均质量: 283.28862
• 单一同位素质量: 283.11815807
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1ncnc1
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccn1)C)Cn1cncn1
• InChI: InChI=1S/C13H13N7O/c1-10-6-12(17-13(21)7-19-9-14-8-16-19)20(18-10)11-4-2-3-5-15-11/h2-6,8-9H,7H2,1H3,(H,17,21)
• InChIKey: QRRYUYXOBISCEP-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-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]-2-(1,2,4-triazol-1-yl)acetamide
• 别名: N-(3-methyl-1-pyridin-2-yl-1H-pyrazol-5-yl)-2-(1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.628592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3097178
• LogD (pH = 7.4): 0.3101285
• Log P: 0.31013623
• 摩尔折射率: 88.8605 cm^3
• 极化性: 28.05418 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.46
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4