1-ethyl-5-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 550831
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: c1(c(n(nc1)CC)C)C(=O)NCCCN1CC(=O)NCC1
• Canonical SMILES: CCn1ncc(c1C)C(=O)NCCCN1CCNC(=O)C1
• InChI: InChI=1S/C14H23N5O2/c1-3-19-11(2)12(9-17-19)14(21)16-5-4-7-18-8-6-15-13(20)10-18/h9H,3-8,10H2,1-2H3,(H,15,20)(H,16,21)
• InChIKey: WHAOCFIBYGXYPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-5-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]pyrazole-4-carboxamide
• 别名: 1-ethyl-5-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4875965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9584106
• LogD (pH = 7.4): -1.193976
• Log P: -1.1664124
• 摩尔折射率: 92.5538 cm^3
• 极化性: 30.281002 Å^3
• 极化表面积: 79.26 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: 2
• Log P: -1.27
• LOG S: -1.56
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6