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

• ChemBase编号: 561323
• 分子式: C19H21F2N5O
• 平均质量: 373.3997464
• 单一同位素质量: 373.17141676
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(cc1F)CCC1CCCN(C1)Cc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C19H21F2N5O/c20-16-6-5-13(8-17(16)21)3-4-14-2-1-7-25(10-14)11-15-9-18(27)26-19(24-15)22-12-23-26/h5-6,8-9,12,14H,1-4,7,10-11H2,(H,22,23,24)
• InChIKey: YSZYCHAEDZCXTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.423806
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9015188
• LogD (pH = 7.4): 2.6683183
• Log P: 3.4015994
• 摩尔折射率: 101.654 cm^3
• 极化性: 36.450672 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: 3.51
• LOG S: -3.91
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5