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

• ChemBase编号: 374741
• 分子式: C12H17N7
• 平均质量: 259.31028
• 单一同位素质量: 259.15454358
• SMILES: n1cnn(c1)CCN1CCN(c2ncncc2)CC1
• Canonical SMILES: n1ccc(nc1)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C12H17N7/c1-2-13-9-15-12(1)18-6-3-17(4-7-18)5-8-19-11-14-10-16-19/h1-2,9-11H,3-8H2
• InChIKey: CXARMWFHMWIZFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 4-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyrimidine
• 别名: 4-{4-[2-(1H-1,2,4-triazol-1-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): -1.5658104
• LogD (pH = 7.4): -0.041066073
• Log P: 0.14241771
• 摩尔折射率: 85.681 cm^3
• 极化性: 26.981 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: -0.72
• LOG S: -0.66
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4