1-[(3-fluorophenyl)methyl]-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazin-2-one

• ChemBase编号: 425377
• 分子式: C18H16FN5O2
• 平均质量: 353.3503432
• 单一同位素质量: 353.128803
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C18H16FN5O2/c19-14-4-1-3-13(9-14)11-22-7-8-23(12-16(22)25)18(26)15-10-21-24-6-2-5-20-17(15)24/h1-6,9-10H,7-8,11-12H2
• InChIKey: AFNKDBNEFQRKCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazin-2-one
• 别名: 1-(3-fluorobenzyl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.404081
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7650045
• LogD (pH = 7.4): 0.7650079
• Log P: 0.765008
• 摩尔折射率: 103.2056 cm^3
• 极化性: 34.254597 Å^3
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.49
• LOG S: -1.81
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 3