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

• ChemBase编号: 780061
• 分子式: C18H22N10
• 平均质量: 378.43428
• 单一同位素质量: 378.20289075
• SMILES: c1(n(c(nn1)C1CCN(c2c3c([nH]cn3)ncn2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncnc2c1nc[nH]2)Cn1cccn1
• InChI: InChI=1S/C18H22N10/c1-2-28-14(10-27-7-3-6-23-27)24-25-17(28)13-4-8-26(9-5-13)18-15-16(20-11-19-15)21-12-22-18/h3,6-7,11-13H,2,4-5,8-10H2,1H3,(H,19,20,21,22)
• InChIKey: NZSBDGRHZBVEMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-9H-purine
• IUPAC传统名: 6-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-9H-purine
• 别名: 6-{4-[4-ethyl-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: 9.84052
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.41287762
• LogD (pH = 7.4): 0.5209314
• Log P: 0.5257859
• 摩尔折射率: 118.2237 cm^3
• 极化性: 39.065926 Å^3
• 极化表面积: 106.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.15
• 极化表面积: 106.23 Å^2
• 可自由旋转的化学键: 5