2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 687300
• 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)CC(=O)NCc1ncccc1
• Canonical SMILES: O=C(Cc1c(C)n[nH]c1C)NCc1ccccn1
• InChI: InChI=1S/C13H16N4O/c1-9-12(10(2)17-16-9)7-13(18)15-8-11-5-3-4-6-14-11/h3-6H,7-8H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: YFFFHRXIVXALHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.852559
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.23005459
• LogD (pH = 7.4): 0.25084516
• Log P: 0.25111562
• 摩尔折射率: 69.4466 cm^3
• 极化性: 26.087336 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: -0.11
• LOG S: -0.9
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4