4-ethyl-3-[1-(9H-purin-6-yl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 708076
• 分子式: C14H18N8O
• 平均质量: 314.34572
• 单一同位素质量: 314.16035724
• SMILES: n1(c(n[nH]c1=O)C1CN(c2c3c([nH]cn3)ncn2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C14H18N8O/c1-2-22-12(19-20-14(22)23)9-4-3-5-21(6-9)13-10-11(16-7-15-10)17-8-18-13/h7-9H,2-6H2,1H3,(H,20,23)(H,15,16,17,18)
• InChIKey: KGLVCHGQNZDFGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-[1-(9H-purin-6-yl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[1-(9H-purin-6-yl)piperidin-3-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-[1-(9H-purin-6-yl)piperidin-3-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.755035
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.76781553
• LogD (pH = 7.4): 0.8738269
• Log P: 0.8789465
• 摩尔折射率: 84.7226 cm^3
• 极化性: 31.582548 Å^3
• 极化表面积: 102.4 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: 2
• Log P: -0.09
• LOG S: -2.73
• 极化表面积: 108.38 Å^2
• 可自由旋转的化学键: 3