5-acetyl-2,4-dimethyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 389217
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NC(c1n(ccn1)C)C(C)C
• Canonical SMILES: O=C(c1c(C)[nH]c(c1C)C(=O)C)NC(c1nccn1C)C(C)C
• InChI: InChI=1S/C17H24N4O2/c1-9(2)14(16-18-7-8-21(16)6)20-17(23)13-10(3)15(12(5)22)19-11(13)4/h7-9,14,19H,1-6H3,(H,20,23)
• InChIKey: NPQUBBNOZFTSSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-2,4-dimethyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-2,4-dimethyl-N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-2,4-dimethyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.497266
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1704755
• LogD (pH = 7.4): 1.6622776
• Log P: 1.6771827
• 摩尔折射率: 90.5437 cm^3
• 极化性: 33.687477 Å^3
• 极化表面积: 79.78 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: 2
• Log P: 1.73
• LOG S: -2.98
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5