1-ethyl-3-(2-methylpropyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 547076
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: CCn1nc(cc1C(=O)NCCN1CCNC1=O)CC(C)C
• InChI: InChI=1S/C15H25N5O2/c1-4-20-13(10-12(18-20)9-11(2)3)14(21)16-5-7-19-8-6-17-15(19)22/h10-11H,4-9H2,1-3H3,(H,16,21)(H,17,22)
• InChIKey: ROHPFSZTTNDERS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(2-methylpropyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-(2-methylpropyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isobutyl-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.272112
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.27978736
• LogD (pH = 7.4): 0.27986798
• Log P: 0.27986953
• 摩尔折射率: 95.8253 cm^3
• 极化性: 31.736403 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.02
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7