N-benzyl-4-cyano-1-methyl-N-[(3-methylpyridin-2-yl)methyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 647999
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: c1(C(=O)N(Cc2ncccc2C)Cc2ccccc2)n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cc(n(c1)C)C(=O)N(Cc1ncccc1C)Cc1ccccc1
• InChI: InChI=1S/C21H20N4O/c1-16-7-6-10-23-19(16)15-25(14-17-8-4-3-5-9-17)21(26)20-11-18(12-22)13-24(20)2/h3-11,13H,14-15H2,1-2H3
• InChIKey: ZBZHQJLDNQZNQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-cyano-1-methyl-N-[(3-methylpyridin-2-yl)methyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-benzyl-4-cyano-1-methyl-N-[(3-methylpyridin-2-yl)methyl]pyrrole-2-carboxamide
• 别名: N-benzyl-4-cyano-1-methyl-N-[(3-methylpyridin-2-yl)methyl]-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): 3.120104
• LogD (pH = 7.4): 3.1762934
• Log P: 3.1770627
• 摩尔折射率: 101.7717 cm^3
• 极化性: 38.200542 Å^3
• 极化表面积: 61.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.15
• LOG S: -1.66
• 极化表面积: 61.92 Å^2
• 可自由旋转的化学键: 5