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

• ChemBase编号: 559157
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(n2C)C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C20H26N4O/c1-14-6-7-16-15(10-14)11-17(23(16)5)19(25)22-18(20(2,3)4)12-24-9-8-21-13-24/h6-11,13,18H,12H2,1-5H3,(H,22,25)
• InChIKey: PWQQJYMXGHDYPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.018873
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8609738
• LogD (pH = 7.4): 3.3253448
• Log P: 3.3924208
• 摩尔折射率: 100.688 cm^3
• 极化性: 39.36882 Å^3
• 极化表面积: 51.85 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: 1
• Log P: 2.73
• LOG S: -4.0
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5