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

• ChemBase编号: 345043
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(nc(c(c1C)CC(=O)NC1CC(=O)N(C1)CCOC)C)c1ccccc1
• Canonical SMILES: COCCN1CC(CC1=O)NC(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-14-18(15(2)24(22-14)17-7-5-4-6-8-17)12-19(25)21-16-11-20(26)23(13-16)9-10-27-3/h4-8,16H,9-13H2,1-3H3,(H,21,25)
• InChIKey: ZCMYZVMNBHKCQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[1-(2-methoxyethyl)-5-oxo-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.418954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6402479
• LogD (pH = 7.4): 0.6411384
• Log P: 0.64114976
• 摩尔折射率: 103.3317 cm^3
• 极化性: 39.886536 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 0.59
• LOG S: -2.4
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7