N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 684367
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)Cn1ncnc1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)Cn1cncn1)C
• InChI: InChI=1S/C17H21N5O/c1-4-15-12(3)14-6-11(2)5-13(17(14)21-15)7-19-16(23)8-22-10-18-9-20-22/h5-6,9-10,21H,4,7-8H2,1-3H3,(H,19,23)
• InChIKey: SHMWJTAGODAYMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(1,2,4-triazol-1-yl)acetamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.188949
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1812599
• LogD (pH = 7.4): 2.181462
• Log P: 2.1814647
• 摩尔折射率: 102.3942 cm^3
• 极化性: 34.908863 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 1.68
• LOG S: -2.91
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5