1-(oxolan-2-ylmethyl)-4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazine

• ChemBase编号: 745748
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c12c(cnn1cc(cn2)CN1CCN(CC2OCCC2)CC1)c1ccccc1
• Canonical SMILES: C1COC(C1)CN1CCN(CC1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-2-5-19(6-3-1)21-14-24-27-16-18(13-23-22(21)27)15-25-8-10-26(11-9-25)17-20-7-4-12-28-20/h1-3,5-6,13-14,16,20H,4,7-12,15,17H2
• InChIKey: PYYSKKYUFKVVRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-2-ylmethyl)-4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazine
• IUPAC传统名: 1-(oxolan-2-ylmethyl)-4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazine
• 别名: 3-phenyl-6-{[4-(tetrahydrofuran-2-ylmethyl)piperazin-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): 0.07470801
• LogD (pH = 7.4): 1.8346326
• Log P: 2.5073035
• 摩尔折射率: 121.7573 cm^3
• 极化性: 44.06677 Å^3
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.02
• LOG S: -0.96
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 5