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

• ChemBase编号: 445248
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)C1CN(C(=O)C1)C)CCOC
• Canonical SMILES: COCCN(C(=O)C1CN(C(=O)C1)C)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C17H28N4O3/c1-6-21-13(3)15(12(2)18-21)11-20(7-8-24-5)17(23)14-9-16(22)19(4)10-14/h14H,6-11H2,1-5H3
• InChIKey: AYDVYYUTWDCLCI-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-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-1-methyl-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.54571337
• LogD (pH = 7.4): -0.5437991
• Log P: -0.5437746
• 摩尔折射率: 103.9054 cm^3
• 极化性: 35.097374 Å^3
• 极化表面积: 67.67 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: -0.03
• LOG S: -2.94
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7