6-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-9H-purine

• ChemBase编号: 745073
• 分子式: C19H18FN7
• 平均质量: 363.3915232
• 单一同位素质量: 363.16077183
• SMILES: c12c(N3CCC(c4c(c5cc(F)ccc5)cn[nH]4)CC3)ncnc1[nH]cn2
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H18FN7/c20-14-3-1-2-13(8-14)15-9-25-26-16(15)12-4-6-27(7-5-12)19-17-18(22-10-21-17)23-11-24-19/h1-3,8-12H,4-7H2,(H,25,26)(H,21,22,23,24)
• InChIKey: GLYVKGMVUJKBDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.840498
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5010815
• LogD (pH = 7.4): 2.6084685
• Log P: 2.6133049
• 摩尔折射率: 102.1076 cm^3
• 极化性: 38.73912 Å^3
• 极化表面积: 86.38 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: 4
• 质子供体: 2
• Log P: 3.63
• LOG S: -4.95
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 3