2,5-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-phenyl-N-(propan-2-yl)-1H-pyrrole-3-carboxamide

• ChemBase编号: 854985
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N(Cc1n(ccn1)C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1cc(n(c1C)c1ccccc1)C)Cc1nccn1C)C
• InChI: InChI=1S/C21H26N4O/c1-15(2)24(14-20-22-11-12-23(20)5)21(26)19-13-16(3)25(17(19)4)18-9-7-6-8-10-18/h6-13,15H,14H2,1-5H3
• InChIKey: AXHKHJITJUIMSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-phenyl-N-(propan-2-yl)-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-isopropyl-2,5-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-1-phenylpyrrole-3-carboxamide
• 别名: N-isopropyl-2,5-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-phenyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7596688
• LogD (pH = 7.4): 3.2904577
• Log P: 3.308108
• 摩尔折射率: 115.9401 cm^3
• 极化性: 40.214317 Å^3
• 极化表面积: 43.06 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: 2
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.22
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5