N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase编号: 792060
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: O=C(N(CCn1ccc2c1cccc2)C)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C15H17N5O2/c1-19(14(21)10-13-16-15(22)18-17-13)8-9-20-7-6-11-4-2-3-5-12(11)20/h2-7H,8-10H2,1H3,(H2,16,17,18,22)
• InChIKey: MENQKUAXYVIFCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-N-methyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 8.4672165
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0965056
• LogD (pH = 7.4): 1.0640322
• Log P: 1.0969385
• 摩尔折射率: 81.1975 cm^3
• 极化性: 31.972017 Å^3
• 极化表面积: 78.73 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: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -3.62
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 5