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

• ChemBase编号: 498691
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)Cn1nc(cc1)C(=O)C
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)Cn1ccc(n1)C(=O)C
• InChI: InChI=1S/C15H21N5O2/c1-10(21)11-6-7-20(17-11)9-14(22)16-13-8-12(15(2,3)4)18-19(13)5/h6-8H,9H2,1-5H3,(H,16,22)
• InChIKey: SKJVRESFCXFOOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.042465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7046214
• LogD (pH = 7.4): 1.7049415
• Log P: 1.7049466
• 摩尔折射率: 105.8047 cm^3
• 极化性: 31.249153 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: 1.29
• LOG S: -2.51
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5