N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,3,4,7-tetramethyl-1H-indole-2-carboxamide

• ChemBase编号: 514446
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)CCc1c(C)[nH]nc1C
• InChI: InChI=1S/C20H26N4O/c1-11-7-8-12(2)18-17(11)13(3)19(21-18)20(25)24(6)10-9-16-14(4)22-23-15(16)5/h7-8,21H,9-10H2,1-6H3,(H,22,23)
• InChIKey: SMIBCGFSUBGXLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.163232
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4751225
• LogD (pH = 7.4): 3.4784725
• Log P: 3.4785154
• 摩尔折射率: 103.8136 cm^3
• 极化性: 39.123646 Å^3
• 极化表面积: 64.78 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: 2
• Log P: 2.58
• LOG S: -3.87
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4