1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(2-phenoxyethyl)piperazine

• ChemBase编号: 344403
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(ncnn1CC)CN1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: CCn1ncnc1CN1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C17H25N5O/c1-2-22-17(18-15-19-22)14-21-10-8-20(9-11-21)12-13-23-16-6-4-3-5-7-16/h3-7,15H,2,8-14H2,1H3
• InChIKey: JQQYKECPUCVMTB-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-phenoxyethyl)piperazine
• IUPAC传统名: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-phenoxyethyl)piperazine
• 别名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(2-phenoxyethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.44968206
• LogD (pH = 7.4): 1.2021285
• Log P: 1.5771266
• 摩尔折射率: 103.3561 cm^3
• 极化性: 35.341084 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -1.68
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7