7-[3-(2-ethoxyethyl)-1-methyl-1H-1,2,4-triazol-5-yl]-2,3-dimethyl-1H-indole

• ChemBase编号: 482088
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(c2c3[nH]c(c(c3ccc2)C)C)nc(nn1C)CCOCC
• Canonical SMILES: CCOCCc1nc(n(n1)C)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C17H22N4O/c1-5-22-10-9-15-19-17(21(4)20-15)14-8-6-7-13-11(2)12(3)18-16(13)14/h6-8,18H,5,9-10H2,1-4H3
• InChIKey: CMHNPBAKNVUQMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.523298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3229916
• LogD (pH = 7.4): 3.3230238
• Log P: 3.3230243
• 摩尔折射率: 111.0403 cm^3
• 极化性: 35.018375 Å^3
• 极化表面积: 55.73 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: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.13
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5