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

• ChemBase编号: 733400
• 分子式: C14H15N7O2
• 平均质量: 313.3146
• 单一同位素质量: 313.12872276
• SMILES: c1(nnn(c1)C)NC(=O)Cn1ncc(c1)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1c1cnn(c1)CC(=O)Nc1nnn(c1)C
• InChI: InChI=1S/C14H15N7O2/c1-20-8-12(18-19-20)17-13(22)9-21-7-10(6-16-21)11-4-3-5-15-14(11)23-2/h3-8H,9H2,1-2H3,(H,17,22)
• InChIKey: JAQXFONIAUVJRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methoxypyridin-3-yl)-1H-pyrazol-1-yl]-N-(1-methyl-1H-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: 2-[4-(2-methoxypyridin-3-yl)pyrazol-1-yl]-N-(1-methyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-[4-(2-methoxypyridin-3-yl)-1H-pyrazol-1-yl]-N-(1-methyl-1H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.844675
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.820661
• LogD (pH = 7.4): 0.82101744
• Log P: 0.821172
• 摩尔折射率: 106.6532 cm^3
• 极化性: 31.91467 Å^3
• 极化表面积: 99.75 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: 6
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.62
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 5