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

• ChemBase编号: 781469
• 分子式: C14H14N6O
• 平均质量: 282.30056
• 单一同位素质量: 282.1229091
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1cncc1
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccn1)C)Cn1cncc1
• InChI: InChI=1S/C14H14N6O/c1-11-8-13(17-14(21)9-19-7-6-15-10-19)20(18-11)12-4-2-3-5-16-12/h2-8,10H,9H2,1H3,(H,17,21)
• InChIKey: WBGFOPJVORTFPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.661418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14998198
• LogD (pH = 7.4): 0.6146244
• Log P: 0.6740019
• 摩尔折射率: 78.6345 cm^3
• 极化性: 28.910954 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.84
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4