2-{4-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 551863
• 分子式: C12H17N7
• 平均质量: 259.31028
• 单一同位素质量: 259.15454358
• SMILES: c1(N2CCN(CC2)CCn2cnnc2)ncccn1
• Canonical SMILES: c1cnc(nc1)N1CCN(CC1)CCn1cnnc1
• InChI: InChI=1S/C12H17N7/c1-2-13-12(14-3-1)19-8-6-17(7-9-19)4-5-18-10-15-16-11-18/h1-3,10-11H,4-9H2
• InChIKey: UQQYBPDHBNQGFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[2-(1,2,4-triazol-4-yl)ethyl]piperazin-1-yl}pyrimidine
• 别名: 2-{4-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.076617
• LogD (pH = 7.4): -0.58410513
• Log P: -0.36983982
• 摩尔折射率: 75.3037 cm^3
• 极化性: 26.99383 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.76
• LOG S: 0.11
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4