N-methyl-N-[(3-methylpyridin-4-yl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 493257
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: c1([nH]c(cc1)c1ccccc1)C(=O)N(Cc1c(cncc1)C)C
• Canonical SMILES: CN(C(=O)c1ccc([nH]1)c1ccccc1)Cc1ccncc1C
• InChI: InChI=1S/C19H19N3O/c1-14-12-20-11-10-16(14)13-22(2)19(23)18-9-8-17(21-18)15-6-4-3-5-7-15/h3-12,21H,13H2,1-2H3
• InChIKey: NHKMNRMBRJVFIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide
• 别名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.48852
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.582978
• LogD (pH = 7.4): 2.8532126
• Log P: 2.858572
• 摩尔折射率: 92.0767 cm^3
• 极化性: 35.992874 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 1.25
• LOG S: -1.2
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4