N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 862911
• 分子式: C24H35N5O3
• 平均质量: 441.5664
• 单一同位素质量: 441.27399001
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1n[nH]c(c1)C(C)(C)C)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C24H35N5O3/c1-15-16(2)20(32-6)8-7-17(15)14-29-10-9-25-23(31)19(29)12-22(30)26-13-18-11-21(28-27-18)24(3,4)5/h7-8,11,19H,9-10,12-14H2,1-6H3,(H,25,31)(H,26,30)(H,27,28)
• InChIKey: GZEUNKKXKIANCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.466678
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3877305
• LogD (pH = 7.4): 2.3746212
• Log P: 2.425878
• 摩尔折射率: 125.5502 cm^3
• 极化性: 48.012436 Å^3
• 极化表面积: 99.35 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: 5
• 质子供体: 3
• Log P: 3.33
• LOG S: -2.89
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 7