5-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

• ChemBase编号: 443196
• 分子式: C20H23F2N5O
• 平均质量: 387.4263264
• 单一同位素质量: 387.18706682
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: Cc1nn2c(n1)nc(cc2O)CN1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C20H23F2N5O/c1-13-23-20-24-15(10-19(28)27(20)25-13)12-26-9-3-4-14(11-26)7-8-16-17(21)5-2-6-18(16)22/h2,5-6,10,14,28H,3-4,7-9,11-12H2,1H3
• InChIKey: LFCMXWSBOSMBGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• IUPAC传统名: 5-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• 别名: 5-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}methyl)-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

理论计算性质

JChem

• Acid pKa: 7.60494
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5935075
• LogD (pH = 7.4): 3.8430665
• Log P: 3.7799628
• 摩尔折射率: 113.8274 cm^3
• 极化性: 38.32391 Å^3
• 极化表面积: 66.55 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: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.65
• 极化表面积: 66.55 Å^2
• 可自由旋转的化学键: 5