1-methyl-4-{2-[1-(2-phenylethyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}piperazine

• ChemBase编号: 542567
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: n1c(nn(c1CCN1CCN(CC1)C)CCc1ccccc1)c1ccncc1
• Canonical SMILES: CN1CCN(CC1)CCc1nc(nn1CCc1ccccc1)c1ccncc1
• InChI: InChI=1S/C22H28N6/c1-26-15-17-27(18-16-26)13-10-21-24-22(20-7-11-23-12-8-20)25-28(21)14-9-19-5-3-2-4-6-19/h2-8,11-12H,9-10,13-18H2,1H3
• InChIKey: RFMQYRCMEFQKFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.09984699
• LogD (pH = 7.4): 1.8909258
• Log P: 2.911358
• 摩尔折射率: 135.3765 cm^3
• 极化性: 43.914547 Å^3
• 极化表面积: 50.08 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: 2.25
• LOG S: -2.86
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7