N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 530264
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cn(nc1)CC)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCc1cnn(c1)CC
• InChI: InChI=1S/C21H29N5O3/c1-4-26-14-17(12-24-26)11-23-20(27)10-18-21(28)22-7-8-25(18)13-16-5-6-19(29-3)15(2)9-16/h5-6,9,12,14,18H,4,7-8,10-11,13H2,1-3H3,(H,22,28)(H,23,27)
• InChIKey: ZNIKFFFHFKFSTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.68877
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.008293321
• LogD (pH = 7.4): 0.8152902
• Log P: 0.84641147
• 摩尔折射率: 122.4524 cm^3
• 极化性: 42.571796 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: 1.88
• LOG S: -2.27
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6