4-({3-[(4-methoxyphenyl)methyl]-1-phenyl-1H-1,2,4-triazol-5-yl}methyl)piperazin-2-one

• ChemBase编号: 669856
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(n(nc(n1)Cc1ccc(cc1)OC)c1ccccc1)CN1CC(=O)NCC1
• Canonical SMILES: COc1ccc(cc1)Cc1nn(c(n1)CN1CCNC(=O)C1)c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-28-18-9-7-16(8-10-18)13-19-23-20(14-25-12-11-22-21(27)15-25)26(24-19)17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,22,27)
• InChIKey: RHBXJMZWQPXAAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.320162
• LogD (pH = 7.4): 2.3392112
• Log P: 2.33946
• 摩尔折射率: 108.1075 cm^3
• 极化性: 41.6034 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.830924

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.76
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6