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

• ChemBase编号: 593478
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)Cn1ncnc1)C)C
• Canonical SMILES: O=C(Cn1cncn1)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C15H17N5O/c1-10-11(2)19-14-4-3-12(5-13(10)14)6-17-15(21)7-20-9-16-8-18-20/h3-5,8-9,19H,6-7H2,1-2H3,(H,17,21)
• InChIKey: YIWAYURXNCEOOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.065377
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1453161
• LogD (pH = 7.4): 1.1455182
• Log P: 1.1455208
• 摩尔折射率: 92.829 cm^3
• 极化性: 31.301558 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 0.69
• LOG S: -1.86
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4