2-(2-ethyl-1H-imidazol-1-yl)-N-[3-methyl-1-(3-methylbutyl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 519707
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(n(nc(c1)C)CCC(C)C)NC(=O)Cn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CC(=O)Nc1cc(nn1CCC(C)C)C
• InChI: InChI=1S/C16H25N5O/c1-5-14-17-7-9-20(14)11-16(22)18-15-10-13(4)19-21(15)8-6-12(2)3/h7,9-10,12H,5-6,8,11H2,1-4H3,(H,18,22)
• InChIKey: KMKNDXCKAIVOKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-N-[3-methyl-1-(3-methylbutyl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-N-[5-methyl-2-(3-methylbutyl)pyrazol-3-yl]acetamide
• 别名: 2-(2-ethyl-1H-imidazol-1-yl)-N-[3-methyl-1-(3-methylbutyl)-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.079937
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0907104
• LogD (pH = 7.4): 1.8985202
• Log P: 2.073777
• 摩尔折射率: 98.5094 cm^3
• 极化性: 32.92478 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.4
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7