4-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-3-(3-fluorophenyl)piperazin-2-one

• ChemBase编号: 442621
• 分子式: C19H18FN5O2
• 平均质量: 367.3769232
• 单一同位素质量: 367.14445306
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1C(C(=O)NCC1)c1cc(F)ccc1)C
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C19H18FN5O2/c1-11-8-16-22-15(9-12(2)25(16)23-11)19(27)24-7-6-21-18(26)17(24)13-4-3-5-14(20)10-13/h3-5,8-10,17H,6-7H2,1-2H3,(H,21,26)
• InChIKey: CCEXWTRYDHWEHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-3-(3-fluorophenyl)piperazin-2-one
• IUPAC传统名: 4-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-3-(3-fluorophenyl)piperazin-2-one
• 别名: 4-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]-3-(3-fluorophenyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.780372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.469882
• LogD (pH = 7.4): 1.4700661
• Log P: 1.47007
• 摩尔折射率: 107.4234 cm^3
• 极化性: 35.92915 Å^3
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.87
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 2