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

• ChemBase编号: 433428
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)Cc1cc(=O)n2c([nH]1)cc(n2)C
• InChI: InChI=1S/C21H25FN4O/c1-15-11-20-23-19(12-21(27)26(20)24-15)14-25-10-2-3-17(13-25)5-4-16-6-8-18(22)9-7-16/h6-9,11-12,17,23H,2-5,10,13-14H2,1H3
• InChIKey: UDAHVJHSORGEQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.656779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76865196
• LogD (pH = 7.4): 2.540587
• Log P: 3.4818282
• 摩尔折射率: 106.635 cm^3
• 极化性: 39.346474 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.01
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5