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

• ChemBase编号: 573823
• 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(CCc2c(F)cccc2)CCC1
• Canonical SMILES: Cc1nn2c(c1)[nH]c(cc2=O)CN1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C21H25FN4O/c1-15-11-20-23-18(12-21(27)26(20)24-15)14-25-10-4-5-16(13-25)8-9-17-6-2-3-7-19(17)22/h2-3,6-7,11-12,16,23H,4-5,8-10,13-14H2,1H3
• InChIKey: PCMKYHKWVLTGFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.65659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86893266
• LogD (pH = 7.4): 2.6427484
• Log P: 3.4818282
• 摩尔折射率: 106.635 cm^3
• 极化性: 39.348213 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