N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 737810
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1n(c(c(c1C)CCNC(=O)c1cc(N2C(=O)NCC2)c(cc1)C)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1ccc(c(c1)N1CCNC1=O)C)C
• InChI: InChI=1S/C20H27N5O2/c1-5-25-15(4)17(14(3)23-25)8-9-21-19(26)16-7-6-13(2)18(12-16)24-11-10-22-20(24)27/h6-7,12H,5,8-11H2,1-4H3,(H,21,26)(H,22,27)
• InChIKey: XAZHYHHUFWZVQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.8242655
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5077636
• LogD (pH = 7.4): 1.51007
• Log P: 1.5100994
• 摩尔折射率: 117.4184 cm^3
• 极化性: 39.27623 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.84
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6