4-cyano-N,1-dimethyl-N-[2-(pyridin-2-yl)ethyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 845359
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: c1(n(cc(c1)C#N)C)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N(CCc1ccccn1)C)C
• InChI: InChI=1S/C15H16N4O/c1-18(8-6-13-5-3-4-7-17-13)15(20)14-9-12(10-16)11-19(14)2/h3-5,7,9,11H,6,8H2,1-2H3
• InChIKey: HQQWXEBNBUQTOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N,1-dimethyl-N-[2-(pyridin-2-yl)ethyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-N,1-dimethyl-N-[2-(pyridin-2-yl)ethyl]pyrrole-2-carboxamide
• 别名: 4-cyano-N,1-dimethyl-N-(2-pyridin-2-ylethyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1322081
• LogD (pH = 7.4): 1.1755966
• Log P: 1.1761811
• 摩尔折射率: 76.8173 cm^3
• 极化性: 28.687696 Å^3
• 极化表面积: 61.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.62
• LOG S: -0.9
• 极化表面积: 61.92 Å^2
• 可自由旋转的化学键: 4