[2-({4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol

• ChemBase编号: 424457
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(ncnn1CC)CN1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1ncnn1CC
• InChI: InChI=1S/C17H25N5O/c1-2-22-17(18-14-19-22)12-21-9-7-20(8-10-21)11-15-5-3-4-6-16(15)13-23/h3-6,14,23H,2,7-13H2,1H3
• InChIKey: AMZZCDCPPWSPBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• IUPAC传统名: [2-({4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• 别名: [2-({4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1394824
• LogD (pH = 7.4): 0.51346505
• Log P: 0.8902003
• 摩尔折射率: 104.2324 cm^3
• 极化性: 35.273853 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -0.57
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6