2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 738554
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1nc(c(c1C)C(=O)C)C
• Canonical SMILES: O=C(Cn1nc(c(c1C)C(=O)C)C)Nc1cc(nn1c1ccccn1)C
• InChI: InChI=1S/C18H20N6O2/c1-11-9-16(24(21-11)15-7-5-6-8-19-15)20-17(26)10-23-13(3)18(14(4)25)12(2)22-23/h5-9H,10H2,1-4H3,(H,20,26)
• InChIKey: VNDIEFYUEFTIBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.628727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8844986
• LogD (pH = 7.4): 0.88522315
• Log P: 0.8852349
• 摩尔折射率: 109.8304 cm^3
• 极化性: 36.18253 Å^3
• 极化表面积: 94.7 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: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.01
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 5