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

• ChemBase编号: 531354
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)Nc1c(cnn1CCCC)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)Cn1nc(c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C17H25N5O2/c1-6-7-8-21-17(11(2)9-18-21)19-15(24)10-22-13(4)16(14(5)23)12(3)20-22/h9H,6-8,10H2,1-5H3,(H,19,24)
• InChIKey: GTZINGWTTGTIJP-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-(1-butyl-4-methyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(2-butyl-4-methylpyrazol-3-yl)acetamide
• 别名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-(1-butyl-4-methyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.568293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5558548
• LogD (pH = 7.4): 1.5564339
• Log P: 1.5564415
• 摩尔折射率: 116.5388 cm^3
• 极化性: 34.76336 Å^3
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.84
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 7