2-(1-ethyl-3-oxopiperazin-2-yl)-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 398001
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)CC1C(=O)NCCN1CC
• Canonical SMILES: CCN1CCNC(=O)C1CC(=O)Nc1cc(nn1Cc1cccc(c1)C)C
• InChI: InChI=1S/C20H27N5O2/c1-4-24-9-8-21-20(27)17(24)12-19(26)22-18-11-15(3)23-25(18)13-16-7-5-6-14(2)10-16/h5-7,10-11,17H,4,8-9,12-13H2,1-3H3,(H,21,27)(H,22,26)
• InChIKey: FOVXBZGMZKNMDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-3-oxopiperazin-2-yl)-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}acetamide
• IUPAC传统名: 2-(1-ethyl-3-oxopiperazin-2-yl)-N-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}acetamide
• 别名: 2-(1-ethyl-3-oxopiperazin-2-yl)-N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.306918
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4293384
• LogD (pH = 7.4): 1.4601108
• Log P: 1.5178392
• 摩尔折射率: 116.7798 cm^3
• 极化性: 39.95833 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.28
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6