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

• ChemBase编号: 713745
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(Cc2cn(nc2)C)CC)ccc1C
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)N1CCNC1=O)C)Cc1cnn(c1)C
• InChI: InChI=1S/C18H23N5O2/c1-4-22(12-14-10-20-21(3)11-14)17(24)15-6-5-13(2)16(9-15)23-8-7-19-18(23)25/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,19,25)
• InChIKey: QJFCTUFFLLOFNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-ethyl-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-ethyl-4-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1141024
• LogD (pH = 7.4): 1.1141818
• Log P: 1.1141828
• 摩尔折射率: 107.8189 cm^3
• 极化性: 35.756866 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.59
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5