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

• ChemBase编号: 789031
• 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(CCc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CCC1CCCN(C1)Cc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C19H22FN5O/c20-17-6-2-1-5-15(17)8-7-14-4-3-9-24(11-14)12-16-10-18(26)25-19(23-16)21-13-22-25/h1-2,5-6,10,13-14H,3-4,7-9,11-12H2,(H,21,22,23)
• InChIKey: PTZZLRUGNHJYEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[2-(2-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-(2-fluorophenyl)ethyl]piperidin-1-yl}methyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 5-({3-[2-(2-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: 10.423301
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8110147
• LogD (pH = 7.4): 2.572058
• Log P: 3.2588973
• 摩尔折射率: 101.4376 cm^3
• 极化性: 36.72854 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