1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(3-methoxybenzoyl)piperazine

• ChemBase编号: 572833
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(ncnn1CC)CN1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)Cc1ncnn1CC
• InChI: InChI=1S/C17H23N5O2/c1-3-22-16(18-13-19-22)12-20-7-9-21(10-8-20)17(23)14-5-4-6-15(11-14)24-2/h4-6,11,13H,3,7-10,12H2,1-2H3
• InChIKey: GMMJBAYUAHJIIE-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-(3-methoxybenzoyl)piperazine
• IUPAC传统名: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methoxybenzoyl)piperazine
• 别名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(3-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7898006
• LogD (pH = 7.4): 0.8555682
• Log P: 0.8564745
• 摩尔折射率: 104.2088 cm^3
• 极化性: 34.8196 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.54
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5