N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 823648
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1(ncc(c1)CNC(=O)CC1N(C(C)C)CCNC1=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(=O)CC1C(=O)NCCN1C(C)C
• InChI: InChI=1S/C20H27N5O3/c1-14(2)24-9-8-21-20(27)17(24)10-19(26)22-11-15-12-23-25(13-15)16-6-4-5-7-18(16)28-3/h4-7,12-14,17H,8-11H2,1-3H3,(H,21,27)(H,22,26)
• InChIKey: RCKSLTRHLXNYMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}acetamide
• 别名: 2-(1-isopropyl-3-oxo-2-piperazinyl)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.987761
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.87878907
• LogD (pH = 7.4): 0.52123183
• Log P: 0.6830504
• 摩尔折射率: 106.6757 cm^3
• 极化性: 41.559155 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 2.23
• LOG S: -2.08
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5