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

• ChemBase编号: 655042
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c1(n(cc(c1)C#N)C)C(=O)NCC(=O)N1CCNCC1
• Canonical SMILES: N#Cc1cc(n(c1)C)C(=O)NCC(=O)N1CCNCC1
• InChI: InChI=1S/C13H17N5O2/c1-17-9-10(7-14)6-11(17)13(20)16-8-12(19)18-4-2-15-3-5-18/h6,9,15H,2-5,8H2,1H3,(H,16,20)
• InChIKey: VKOSYDSJDIYAOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.112304
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.56515
• LogD (pH = 7.4): -1.8511076
• Log P: -1.2903159
• 摩尔折射率: 73.7433 cm^3
• 极化性: 27.57935 Å^3
• 极化表面积: 90.16 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: 2
• Log P: -0.62
• LOG S: -2.25
• 极化表面积: 90.16 Å^2
• 可自由旋转的化学键: 3