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

• ChemBase编号: 602174
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(CC(=O)N(Cc2n(ccn2)C)C(C)C)c([nH]nc1C)C
• Canonical SMILES: CC(N(C(=O)Cc1c(C)n[nH]c1C)Cc1nccn1C)C
• InChI: InChI=1S/C15H23N5O/c1-10(2)20(9-14-16-6-7-19(14)5)15(21)8-13-11(3)17-18-12(13)4/h6-7,10H,8-9H2,1-5H3,(H,17,18)
• InChIKey: NESCLRXXDBQCGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.11121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.011089108
• LogD (pH = 7.4): 0.54504824
• Log P: 0.5627477
• 摩尔折射率: 83.3683 cm^3
• 极化性: 31.091557 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.95
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5