1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(2-methoxyphenyl)-2-methylpiperazine

• ChemBase编号: 711344
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(ncnn1CC)CN1C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)Cc1ncnn1CC
• InChI: InChI=1S/C17H25N5O/c1-4-22-17(18-13-19-22)12-20-9-10-21(11-14(20)2)15-7-5-6-8-16(15)23-3/h5-8,13-14H,4,9-12H2,1-3H3
• InChIKey: IAYIJMPLDAKVMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(2-methoxyphenyl)-2-methylpiperazine
• IUPAC传统名: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyphenyl)-2-methylpiperazine
• 别名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(2-methoxyphenyl)-2-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5350664
• LogD (pH = 7.4): 2.0694623
• Log P: 2.083101
• 摩尔折射率: 104.1844 cm^3
• 极化性: 34.95407 Å^3
• 极化表面积: 46.42 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: 0
• Log P: 2.37
• LOG S: -2.52
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5