5-phenyl-3-[4-(pyrazin-2-yl)piperazin-1-yl]-1,2,4-triazine

• ChemBase编号: 767268
• 分子式: C17H17N7
• 平均质量: 319.36378
• 单一同位素质量: 319.15454358
• SMILES: c1(nc(cnn1)c1ccccc1)N1CCN(c2nccnc2)CC1
• Canonical SMILES: c1ccc(cc1)c1cnnc(n1)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C17H17N7/c1-2-4-14(5-3-1)15-12-20-22-17(21-15)24-10-8-23(9-11-24)16-13-18-6-7-19-16/h1-7,12-13H,8-11H2
• InChIKey: CQHIQBNXMJOAFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-3-[4-(pyrazin-2-yl)piperazin-1-yl]-1,2,4-triazine
• IUPAC传统名: 5-phenyl-3-[4-(pyrazin-2-yl)piperazin-1-yl]-1,2,4-triazine
• 别名: 5-phenyl-3-[4-(2-pyrazinyl)-1-piperazinyl]-1,2,4-triazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.7870198
• LogD (pH = 7.4): 1.787221
• Log P: 1.7872236
• 摩尔折射率: 94.2727 cm^3
• 极化性: 35.328003 Å^3
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.6
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 3