N-methyl-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]acetamide

• ChemBase编号: 785257
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N(C(Cc1ncccc1C)C)C
• Canonical SMILES: CC(N(C(=O)Cc1c(C)[nH][nH]c1=O)C)Cc1ncccc1C
• InChI: InChI=1S/C16H22N4O2/c1-10-6-5-7-17-14(10)8-11(2)20(4)15(21)9-13-12(3)18-19-16(13)22/h5-7,11H,8-9H2,1-4H3,(H2,18,19,22)
• InChIKey: FJLSJJHRRFVECO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]acetamide
• IUPAC传统名: N-methyl-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]acetamide
• 别名: N-methyl-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 7.9193487
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18003617
• LogD (pH = 7.4): 0.20177726
• Log P: 0.31081188
• 摩尔折射率: 95.7927 cm^3
• 极化性: 32.202576 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.31
• LOG S: -1.22
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 5