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

• ChemBase编号: 840354
• 分子式: C19H20N8O
• 平均质量: 376.4151
• 单一同位素质量: 376.1760073
• SMILES: n1(c(nn(c1=O)C)C1CN(c2c3c([nH]cn3)ncn2)CCC1)c1ccccc1
• Canonical SMILES: Cn1nc(n(c1=O)c1ccccc1)C1CCCN(C1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H20N8O/c1-25-19(28)27(14-7-3-2-4-8-14)17(24-25)13-6-5-9-26(10-13)18-15-16(21-11-20-15)22-12-23-18/h2-4,7-8,11-13H,5-6,9-10H2,1H3,(H,20,21,22,23)
• InChIKey: LZTBFHPYLSPGLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-phenyl-3-[1-(9H-purin-6-yl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-4-phenyl-5-[1-(9H-purin-6-yl)piperidin-3-yl]-1,2,4-triazol-3-one
• 别名: 2-methyl-4-phenyl-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: 9.840153
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2926476
• LogD (pH = 7.4): 2.3989708
• Log P: 2.403773
• 摩尔折射率: 104.6483 cm^3
• 极化性: 39.279285 Å^3
• 极化表面积: 93.61 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: 1
• Log P: 0.9
• LOG S: -2.71
• 极化表面积: 97.52 Å^2
• 可自由旋转的化学键: 3