6-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-9H-purine

• ChemBase编号: 743044
• 分子式: C17H20N10
• 平均质量: 364.4077
• 单一同位素质量: 364.18724069
• SMILES: c1(n(c(nn1)C1CCN(c2c3c([nH]cn3)ncn2)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ncnc2c1nc[nH]2)Cn1cccn1
• InChI: InChI=1S/C17H20N10/c1-25-13(9-27-6-2-5-22-27)23-24-16(25)12-3-7-26(8-4-12)17-14-15(19-10-18-14)20-11-21-17/h2,5-6,10-12H,3-4,7-9H2,1H3,(H,18,19,20,21)
• InChIKey: NJOVHWINTFJGGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-9H-purine
• IUPAC传统名: 6-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-9H-purine
• 别名: 6-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-9H-purine

理论计算性质

JChem

• Acid pKa: 9.840521
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.05603327
• LogD (pH = 7.4): 0.1641225
• Log P: 0.16897799
• 摩尔折射率: 113.4751 cm^3
• 极化性: 37.23144 Å^3
• 极化表面积: 106.23 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: 0.87
• LOG S: -2.6
• 极化表面积: 106.23 Å^2
• 可自由旋转的化学键: 4