N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 829243
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(c(n(nc1)CC)C)CN(C(=O)CC1N(C(C)C)CCNC1=O)C
• Canonical SMILES: CCn1ncc(c1C)CN(C(=O)CC1C(=O)NCCN1C(C)C)C
• InChI: InChI=1S/C17H29N5O2/c1-6-22-13(4)14(10-19-22)11-20(5)16(23)9-15-17(24)18-7-8-21(15)12(2)3/h10,12,15H,6-9,11H2,1-5H3,(H,18,24)
• InChIKey: JKRFDZQCJXEWIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)-N-methylacetamide
• 别名: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.019073
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5911305
• LogD (pH = 7.4): -0.19641708
• Log P: -0.037191436
• 摩尔折射率: 105.5492 cm^3
• 极化性: 35.98678 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 0.98
• LOG S: -2.48
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6