3-phenyl-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine

• ChemBase编号: 314954
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(NCC1)c1ccccc1)C
• Canonical SMILES: Cc1cc(N2CCNC(C2)c2ccccc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H23N5/c1-13-11-18(24-19(21-13)14(2)15(3)22-24)23-10-9-20-17(12-23)16-7-5-4-6-8-16/h4-8,11,17,20H,9-10,12H2,1-3H3
• InChIKey: IPDLMKNOSDYWQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• IUPAC传统名: 3-phenyl-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• 别名: 2,3,5-trimethyl-7-(3-phenylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.030590147
• LogD (pH = 7.4): 1.6846435
• Log P: 2.8747811
• 摩尔折射率: 106.7179 cm^3
• 极化性: 36.568264 Å^3
• 极化表面积: 45.46 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: 1
• Log P: 2.63
• LOG S: -2.78
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 2