5-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 607877
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)Cc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C19H22FN5O/c20-16-7-5-14(6-8-16)3-4-15-2-1-9-24(11-15)12-17-10-18(26)25-19(23-17)21-13-22-25/h5-8,10,13,15H,1-4,9,11-12H2,(H,21,22,23)
• InChIKey: UAZBFCPVMREZCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 5-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}methyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.424388
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7067882
• LogD (pH = 7.4): 2.4775589
• Log P: 3.2588973
• 摩尔折射率: 101.4376 cm^3
• 极化性: 36.72682 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -3.81
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5