1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-2-methyl-4-(4-methylphenyl)piperazine

• ChemBase编号: 618526
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nn2c(c1)nc(cc2C)C)C(=O)N1C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1cc2n(n1)c(C)cc(n2)C
• InChI: InChI=1S/C21H25N5O/c1-14-5-7-18(8-6-14)24-9-10-25(17(4)13-24)21(27)19-12-20-22-15(2)11-16(3)26(20)23-19/h5-8,11-12,17H,9-10,13H2,1-4H3
• InChIKey: MWFRHHBQZSLQEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-2-methyl-4-(4-methylphenyl)piperazine
• IUPAC传统名: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-2-methyl-4-(4-methylphenyl)piperazine
• 别名: 5,7-dimethyl-2-{[2-methyl-4-(4-methylphenyl)-1-piperazinyl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3220532
• LogD (pH = 7.4): 3.335805
• Log P: 3.335983
• 摩尔折射率: 118.0232 cm^3
• 极化性: 39.73292 Å^3
• 极化表面积: 53.74 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: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.22
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2