6-(3,5-dimethyl-1H-pyrazol-4-yl)-N,N-dimethylpyridine-2-carboxamide

• ChemBase编号: 762778
• 分子式: C13H16N4O
• 平均质量: 244.29234
• 单一同位素质量: 244.13241115
• SMILES: c1(c2nc(C(=O)N(C)C)ccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(c1cccc(n1)c1c(C)n[nH]c1C)N(C)C
• InChI: InChI=1S/C13H16N4O/c1-8-12(9(2)16-15-8)10-6-5-7-11(14-10)13(18)17(3)4/h5-7H,1-4H3,(H,15,16)
• InChIKey: USOSUDXFKGTFAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3,5-dimethyl-1H-pyrazol-4-yl)-N,N-dimethylpyridine-2-carboxamide
• IUPAC传统名: 6-(3,5-dimethyl-1H-pyrazol-4-yl)-N,N-dimethylpyridine-2-carboxamide
• 别名: 6-(3,5-dimethyl-1H-pyrazol-4-yl)-N,N-dimethylpyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.366692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1060919
• LogD (pH = 7.4): 1.1075882
• Log P: 1.1076074
• 摩尔折射率: 70.5937 cm^3
• 极化性: 27.237839 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.56
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2