3-(1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)-4-benzyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 657249
• 分子式: C19H21N9O
• 平均质量: 391.42974
• 单一同位素质量: 391.18690634
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2nc(nc3c2cn[nH]3)N)CC1)Cc1ccccc1
• Canonical SMILES: Nc1nc(N2CCC(CC2)c2n[nH]c(=O)n2Cc2ccccc2)c2c(n1)[nH]nc2
• InChI: InChI=1S/C19H21N9O/c20-18-22-15-14(10-21-24-15)17(23-18)27-8-6-13(7-9-27)16-25-26-19(29)28(16)11-12-4-2-1-3-5-12/h1-5,10,13H,6-9,11H2,(H,26,29)(H3,20,21,22,23,24)
• InChIKey: JQCGFSFJTGRIMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)-4-benzyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)-4-benzyl-2H-1,2,4-triazol-3-one
• 别名: 5-[1-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-piperidinyl]-4-benzyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 5.619737
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.065936
• LogD (pH = 7.4): 1.399016
• Log P: 1.977368
• 摩尔折射率: 110.4916 cm^3
• 极化性: 40.42955 Å^3
• 极化表面积: 128.42 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: 3
• Log P: -0.17
• LOG S: -3.22
• 极化表面积: 134.4 Å^2
• 可自由旋转的化学键: 4