3-acetyl-N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 633289
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)c1[nH]nc(c1)C(=O)C)C
• InChI: InChI=1S/C15H18N4O2/c1-9-5-10(2)16-12(6-9)8-19(4)15(21)14-7-13(11(3)20)17-18-14/h5-7H,8H2,1-4H3,(H,17,18)
• InChIKey: OHZBHFQFFBCRJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-acetyl-N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2H-pyrazole-3-carboxamide
• 别名: 3-acetyl-N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.838054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31304795
• LogD (pH = 7.4): 0.5330984
• Log P: 0.6719853
• 摩尔折射率: 80.0917 cm^3
• 极化性: 29.650797 Å^3
• 极化表面积: 78.95 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: -0.94
• LOG S: -0.5
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4