1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-4-(pyridin-4-yl)piperazine

• ChemBase编号: 835353
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: c12c(cnn1cc(cn2)CN1CCN(c2ccncc2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1cnn2c1ncc(c2)CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C22H22N6/c1-2-4-19(5-3-1)21-15-25-28-17-18(14-24-22(21)28)16-26-10-12-27(13-11-26)20-6-8-23-9-7-20/h1-9,14-15,17H,10-13,16H2
• InChIKey: COTSRIOEHWFDSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-4-(pyridin-4-yl)piperazine
• IUPAC传统名: 1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-4-(pyridin-4-yl)piperazine
• 别名: 3-phenyl-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.29368782
• LogD (pH = 7.4): 1.7875402
• Log P: 2.7621622
• 摩尔折射率: 121.8442 cm^3
• 极化性: 43.212204 Å^3
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.09
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 4