2-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 828203
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C15H25N5O2/c1-15(2,3)12-7-10(18-19-12)9-20-6-5-17-14(22)11(20)8-13(21)16-4/h7,11H,5-6,8-9H2,1-4H3,(H,16,21)(H,17,22)(H,18,19)
• InChIKey: XPFDYHOZHQYBIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: 2-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: 2-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.694156
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.26726636
• LogD (pH = 7.4): -0.16917259
• Log P: -0.16776654
• 摩尔折射率: 84.392 cm^3
• 极化性: 32.39317 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.9
• LOG S: -1.98
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5