2-(1-{[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide

• ChemBase编号: 571776
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1(ncc(c1)CN1C(C(=O)NCC1)CC(=O)NC)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)n1ncc(c1)CN1CCNC(=O)C1CC(=O)NC
• InChI: InChI=1S/C21H29N5O2/c1-3-4-5-16-6-8-18(9-7-16)26-15-17(13-24-26)14-25-11-10-23-21(28)19(25)12-20(27)22-2/h6-9,13,15,19H,3-5,10-12,14H2,1-2H3,(H,22,27)(H,23,28)
• InChIKey: KUQOQJZBCJLFOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide
• IUPAC传统名: 2-(1-{[1-(4-butylphenyl)pyrazol-4-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide
• 别名: 2-(1-{[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.904415
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3888867
• LogD (pH = 7.4): 1.901769
• Log P: 1.914466
• 摩尔折射率: 109.8893 cm^3
• 极化性: 42.634182 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.59
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8