4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 538891
• 分子式: C20H19FN6O
• 平均质量: 378.4028632
• 单一同位素质量: 378.16043748
• SMILES: c12c(N3CCC(c4c(c5cc(F)ccc5)cn[nH]4)CC3)ncnc1onc2C
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C20H19FN6O/c1-12-17-19(22-11-23-20(17)28-26-12)27-7-5-13(6-8-27)18-16(10-24-25-18)14-3-2-4-15(21)9-14/h2-4,9-11,13H,5-8H2,1H3,(H,24,25)
• InChIKey: KPYYLXATFKKYSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidine
• 别名: 4-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-methylisoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 14.348423
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8379347
• LogD (pH = 7.4): 2.841791
• Log P: 2.8418403
• 摩尔折射率: 105.5583 cm^3
• 极化性: 39.695198 Å^3
• 极化表面积: 83.73 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: 2.64
• LOG S: -4.21
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 3