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

• ChemBase编号: 516976
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(n(nc1C)CC)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(nn1C)C)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C17H27N5O2/c1-7-22-14(4)15(13(3)19-22)11-21(8-9-24-6)17(23)16-10-12(2)18-20(16)5/h10H,7-9,11H2,1-6H3
• InChIKey: HIVVIZMHHLPJGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5415092
• LogD (pH = 7.4): 0.5435408
• Log P: 0.5435667
• 摩尔折射率: 117.3515 cm^3
• 极化性: 35.1111 Å^3
• 极化表面积: 65.18 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: 4
• 质子供体: 0
• Log P: -0.16
• LOG S: -2.81
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7