2-(4-{[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 512556
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: n1c(n[nH]c1CN1CCN(c2ncccn2)CC1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1n[nH]c(n1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C15H21N7O/c1-3-16-15(17-4-1)22-7-5-21(6-8-22)10-13-18-14(20-19-13)12-2-9-23-11-12/h1,3-4,12H,2,5-11H2,(H,18,19,20)
• InChIKey: HPLBOLZYHBVLEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{[5-(oxolan-3-yl)-2H-1,2,4-triazol-3-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 2-(4-{[3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]methyl}piperazin-1-yl)pyrimidine

理论计算性质

JChem

• Acid pKa: 8.909118
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.611826
• LogD (pH = 7.4): 0.73993295
• Log P: 0.7549258
• 摩尔折射率: 88.5682 cm^3
• 极化性: 32.48811 Å^3
• 极化表面积: 83.06 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: 6
• 质子供体: 1
• Log P: 0.52
• LOG S: -0.94
• 极化表面积: 83.06 Å^2
• 可自由旋转的化学键: 4