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

• ChemBase编号: 847702
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(NC(Cn1cncc1)C(C)(C)C)c1cc2c(n(cc2)CC)cc1
• Canonical SMILES: CCn1ccc2c1ccc(c2)C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C20H26N4O/c1-5-24-10-8-15-12-16(6-7-17(15)24)19(25)22-18(20(2,3)4)13-23-11-9-21-14-23/h6-12,14,18H,5,13H2,1-4H3,(H,22,25)
• InChIKey: QHWNOGZBKPZCNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.046321
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.784359
• LogD (pH = 7.4): 3.2487304
• Log P: 3.3158062
• 摩尔折射率: 100.5179 cm^3
• 极化性: 39.44165 Å^3
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.38
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 6