2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]acetamide

• ChemBase编号: 664838
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(c([nH]nc1C)C)CC(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1ccnc1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H25N5O/c1-11-13(12(2)20-19-11)8-15(22)18-14(16(3,4)5)9-21-7-6-17-10-21/h6-7,10,14H,8-9H2,1-5H3,(H,18,22)(H,19,20)
• InChIKey: IEBUDVVDBUOKBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.924681
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.71731526
• LogD (pH = 7.4): 1.1847261
• Log P: 1.2518411
• 摩尔折射率: 87.2661 cm^3
• 极化性: 33.010925 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.28
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6