N-[2-(1H-imidazol-4-yl)ethyl]-3,5,7-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 604694
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H20N4O/c1-10-6-11(2)15-14(7-10)12(3)16(21-15)17(22)19-5-4-13-8-18-9-20-13/h6-9,21H,4-5H2,1-3H3,(H,18,20)(H,19,22)
• InChIKey: PIYMRASRMQVEDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-3,5,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-3,5,7-trimethyl-1H-indole-2-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-3,5,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.059937
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.7419786
• LogD (pH = 7.4): 2.4790506
• Log P: 2.5310771
• 摩尔折射率: 87.8653 cm^3
• 极化性: 33.758698 Å^3
• 极化表面积: 73.57 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: 3
• Log P: 2.3
• LOG S: -3.33
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 4