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

• ChemBase编号: 846647
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCCCN1CC(=O)NCC1
• Canonical SMILES: CCn1nc(cc1C(=O)NCCCN1CCNC(=O)C1)CC(C)C
• InChI: InChI=1S/C17H29N5O2/c1-4-22-15(11-14(20-22)10-13(2)3)17(24)19-6-5-8-21-9-7-18-16(23)12-21/h11,13H,4-10,12H2,1-3H3,(H,18,23)(H,19,24)
• InChIKey: JNEGXIGEGVHMRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.730346
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.718105
• LogD (pH = 7.4): 0.086602025
• Log P: 0.11752117
• 摩尔折射率: 105.6496 cm^3
• 极化性: 35.783504 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: -0.48
• LOG S: -2.55
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8