4-cyano-N-[2-oxo-2-(piperazin-1-yl)ethyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 483505
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: c1([nH]cc(c1)C#N)C(=O)NCC(=O)N1CCNCC1
• Canonical SMILES: N#Cc1cc([nH]c1)C(=O)NCC(=O)N1CCNCC1
• InChI: InChI=1S/C12H15N5O2/c13-6-9-5-10(15-7-9)12(19)16-8-11(18)17-3-1-14-2-4-17/h5,7,14-15H,1-4,8H2,(H,16,19)
• InChIKey: QOZLRNUMXBPUQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-[2-oxo-2-(piperazin-1-yl)ethyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-N-[2-oxo-2-(piperazin-1-yl)ethyl]-1H-pyrrole-2-carboxamide
• 别名: 4-cyano-N-(2-oxo-2-piperazin-1-ylethyl)-1H-pyrrole-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.183901
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.788827
• LogD (pH = 7.4): -2.0748525
• Log P: -1.513992
• 摩尔折射率: 68.8466 cm^3
• 极化性: 25.827398 Å^3
• 极化表面积: 101.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.06
• LOG S: -2.73
• 极化表面积: 101.02 Å^2
• 可自由旋转的化学键: 3