N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 506363
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: c1(c(nn(c1)C)C)CN(C(=O)CC1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)N(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C23H33N5O3/c1-15-16(2)21(31-6)8-7-18(15)14-28-10-9-24-23(30)20(28)11-22(29)26(4)12-19-13-27(5)25-17(19)3/h7-8,13,20H,9-12,14H2,1-6H3,(H,24,30)
• InChIKey: WFVQXIRDNMXOIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.86727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25918725
• LogD (pH = 7.4): 1.2989417
• Log P: 1.3580711
• 摩尔折射率: 132.2332 cm^3
• 极化性: 46.09318 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 2.16
• LOG S: -1.0
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6