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

• ChemBase编号: 444349
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)Cc1c([nH]nc1C)C)CCOC
• Canonical SMILES: COCCN(C(=O)Cc1c(C)n[nH]c1C)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C18H29N5O2/c1-7-23-15(5)17(14(4)21-23)11-22(8-9-25-6)18(24)10-16-12(2)19-20-13(16)3/h7-11H2,1-6H3,(H,19,20)
• InChIKey: GCVWQAMQEVAFPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.111212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6745992
• LogD (pH = 7.4): 0.67955285
• Log P: 0.6796162
• 摩尔折射率: 111.4591 cm^3
• 极化性: 37.150753 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.02
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 8