1-benzoyl-4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine

• ChemBase编号: 729558
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(C(=O)c2ccccc2)CC1)CC
• Canonical SMILES: CCc1cc(N2CCN(CC2)C(=O)c2ccccc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C21H25N5O/c1-4-18-14-19(26-20(22-18)15(2)16(3)23-26)24-10-12-25(13-11-24)21(27)17-8-6-5-7-9-17/h5-9,14H,4,10-13H2,1-3H3
• InChIKey: OZRWINSUCGQPOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzoyl-4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• IUPAC传统名: 1-benzoyl-4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• 别名: 7-(4-benzoylpiperazin-1-yl)-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidine

理论计算性质

Provided by Chembridge

• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.69

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2548788
• LogD (pH = 7.4): 3.2551894
• Log P: 3.2551935
• 摩尔折射率: 117.2984 cm^3
• 极化性: 39.711506 Å^3
• 极化表面积: 53.74 Å^2