2-(3-acetyl-1H-pyrazol-1-yl)-N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 418182
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(n(nc(c1)C)C1CCCCC1)NC(=O)Cn1nc(cc1)C(=O)C
• Canonical SMILES: O=C(Nc1cc(nn1C1CCCCC1)C)Cn1ccc(n1)C(=O)C
• InChI: InChI=1S/C17H23N5O2/c1-12-10-16(22(19-12)14-6-4-3-5-7-14)18-17(24)11-21-9-8-15(20-21)13(2)23/h8-10,14H,3-7,11H2,1-2H3,(H,18,24)
• InChIKey: UIJZGIRRZAAZCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-1H-pyrazol-1-yl)-N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-(3-acetylpyrazol-1-yl)-N-(2-cyclohexyl-5-methylpyrazol-3-yl)acetamide
• 别名: 2-(3-acetyl-1H-pyrazol-1-yl)-N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.0119095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.704098
• LogD (pH = 7.4): 1.7046723
• Log P: 1.7046807
• 摩尔折射率: 113.1165 cm^3
• 极化性: 34.199615 Å^3
• 极化表面积: 81.81 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.83
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5