N,1-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 504286
• 分子式: C12H16N4O
• 平均质量: 232.28164
• 单一同位素质量: 232.13241115
• SMILES: c1(C(=O)N(Cc2nc(c[nH]2)C)C)n(ccc1)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1cccn1C)C
• InChI: InChI=1S/C12H16N4O/c1-9-7-13-11(14-9)8-16(3)12(17)10-5-4-6-15(10)2/h4-7H,8H2,1-3H3,(H,13,14)
• InChIKey: PGWZLHKSXVTRGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]pyrrole-2-carboxamide
• 别名: N,1-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.999271
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.3229555
• LogD (pH = 7.4): 0.28613535
• Log P: 0.30533925
• 摩尔折射率: 65.9487 cm^3
• 极化性: 24.499159 Å^3
• 极化表面积: 53.92 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: 3
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.45
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3