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

• ChemBase编号: 819942
• 分子式: C17H30N4O3
• 平均质量: 338.4451
• 单一同位素质量: 338.23179084
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)CC1NCCOC1)CCOC
• Canonical SMILES: COCCN(C(=O)CC1NCCOC1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C17H30N4O3/c1-5-21-14(3)16(13(2)19-21)11-20(7-9-23-4)17(22)10-15-12-24-8-6-18-15/h15,18H,5-12H2,1-4H3
• InChIKey: HPUIPCDRGPMAKR-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-(morpholin-3-yl)acetamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2-(morpholin-3-yl)acetamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2-(3-morpholinyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.493669
• LogD (pH = 7.4): -0.7752425
• Log P: -0.20310917
• 摩尔折射率: 104.887 cm^3
• 极化性: 36.08964 Å^3
• 极化表面积: 68.62 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: 5
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.67
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8