1-{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-4-(pyridin-4-yl)piperazine

• ChemBase编号: 358402
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: n1cnn(c1)Cc1cc(c(cc1C)C)CN1CCN(c2ccncc2)CC1
• Canonical SMILES: Cc1cc(C)c(cc1CN1CCN(CC1)c1ccncc1)Cn1cncn1
• InChI: InChI=1S/C21H26N6/c1-17-11-18(2)20(14-27-16-23-15-24-27)12-19(17)13-25-7-9-26(10-8-25)21-3-5-22-6-4-21/h3-6,11-12,15-16H,7-10,13-14H2,1-2H3
• InChIKey: RHNNXEJSLKVGIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-4-(pyridin-4-yl)piperazine
• IUPAC传统名: 1-{[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-4-(pyridin-4-yl)piperazine
• 别名: 1-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-4-pyridin-4-ylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.43690658
• LogD (pH = 7.4): 1.4598333
• Log P: 2.9278662
• 摩尔折射率: 121.7649 cm^3
• 极化性: 40.972664 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.08
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5