N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 529577
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: n1n(c(cc1CNC(=O)CC1N(Cc2ccc(cc2)OCC)CCNC1=O)C)C
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCc1nn(c(c1)C)C
• InChI: InChI=1S/C21H29N5O3/c1-4-29-18-7-5-16(6-8-18)14-26-10-9-22-21(28)19(26)12-20(27)23-13-17-11-15(2)25(3)24-17/h5-8,11,19H,4,9-10,12-14H2,1-3H3,(H,22,28)(H,23,27)
• InChIKey: DSSCCCFIWKPETN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.444571
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.12716956
• LogD (pH = 7.4): 0.5899943
• Log P: 0.61402327
• 摩尔折射率: 122.0387 cm^3
• 极化性: 42.57004 Å^3
• 极化表面积: 88.49 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: 6
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.4
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6