6-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-7-methyl-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one

• ChemBase编号: 664964
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: c1(c(n2c(cc(=O)[nH]2)nc1)C)C(=O)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cnc2n(c1C)[nH]c(=O)c2
• InChI: InChI=1S/C21H23FN4O2/c1-14-18(12-23-19-11-20(27)24-26(14)19)21(28)25-10-2-3-16(13-25)5-4-15-6-8-17(22)9-7-15/h6-9,11-12,16H,2-5,10,13H2,1H3,(H,24,27)
• InChIKey: HNRKSVCBJKVMTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-7-methyl-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one
• IUPAC传统名: 6-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-7-methyl-1H-pyrazolo[1,5-a]pyrimidin-2-one
• 别名: 6-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-7-methylpyrazolo[1,5-a]pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.794816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2200842
• LogD (pH = 7.4): 2.205695
• Log P: 2.2208657
• 摩尔折射率: 115.6128 cm^3
• 极化性: 39.175865 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.34
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4