N-{[6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 340139
• 分子式: C13H16N4O
• 平均质量: 244.29234
• 单一同位素质量: 244.13241115
• SMILES: c1(c([nH]nc1C)C)c1ncc(CNC(=O)C)cc1
• Canonical SMILES: CC(=O)NCc1ccc(nc1)c1c(C)n[nH]c1C
• InChI: InChI=1S/C13H16N4O/c1-8-13(9(2)17-16-8)12-5-4-11(7-15-12)6-14-10(3)18/h4-5,7H,6H2,1-3H3,(H,14,18)(H,16,17)
• InChIKey: KFOQTXWEOSSYES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-3-yl]methyl}acetamide
• 别名: N-{[6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.382961
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.36590493
• LogD (pH = 7.4): 0.36834833
• Log P: 0.3683796
• 摩尔折射率: 70.0111 cm^3
• 极化性: 27.445917 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.37
• LOG S: -1.3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3