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

• ChemBase编号: 556017
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1n(c(cc1CNC(=O)CC1N(Cc2c(OC)cccc2)CCNC1=O)C)C
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1nn(c(c1)C)C
• InChI: InChI=1S/C20H27N5O3/c1-14-10-16(23-24(14)2)12-22-19(26)11-17-20(27)21-8-9-25(17)13-15-6-4-5-7-18(15)28-3/h4-7,10,17H,8-9,11-13H2,1-3H3,(H,21,27)(H,22,26)
• InChIKey: GVLTUCGEPRUORS-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-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.560504
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3551831
• LogD (pH = 7.4): 0.24058759
• Log P: 0.25721532
• 摩尔折射率: 117.2901 cm^3
• 极化性: 40.73328 Å^3
• 极化表面积: 88.49 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: 6
• 质子供体: 2
• Log P: 1.12
• LOG S: -1.74
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6