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

• ChemBase编号: 791983
• 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(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)Cc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C19H21F2N5O/c20-15-6-5-14(17(21)8-15)4-3-13-2-1-7-25(10-13)11-16-9-18(27)26-19(24-16)22-12-23-26/h5-6,8-9,12-13H,1-4,7,10-11H2,(H,22,23,24)
• InChIKey: MFYWAEBXQOKLRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.4015994
• 摩尔折射率: 101.654 cm^3
• 极化性: 36.454082 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
• Acid pKa: 10.423079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9792829
• LogD (pH = 7.4): 2.736869

Provided by Chembridge

• Log P: 3.64
• LOG S: -4.02
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1