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

• ChemBase编号: 631947
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)C1CC(OCC1)(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)C1CCOC(C1)(C)C)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C19H33N3O3/c1-7-22-15(3)17(14(2)20-22)13-21(9-11-24-6)18(23)16-8-10-25-19(4,5)12-16/h16H,7-13H2,1-6H3
• InChIKey: ZVZBYXYBYFOIJP-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)-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2,2-dimethyloxane-4-carboxamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3263787
• LogD (pH = 7.4): 1.3282939
• Log P: 1.3283184
• 摩尔折射率: 111.1163 cm^3
• 极化性: 38.23401 Å^3
• 极化表面积: 56.59 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: 1.94
• LOG S: -3.42
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7