2-phenyl-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)azetidine

• ChemBase编号: 637480
• 分子式: C22H20N4
• 平均质量: 340.421
• 单一同位素质量: 340.16879666
• SMILES: c12c(cnn1cc(cn2)CN1C(CC1)c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1CCN1Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C22H20N4/c1-3-7-18(8-4-1)20-14-24-26-16-17(13-23-22(20)26)15-25-12-11-21(25)19-9-5-2-6-10-19/h1-10,13-14,16,21H,11-12,15H2
• InChIKey: WXNHFOFJPISDNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)azetidine
• IUPAC传统名: 2-phenyl-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)azetidine
• 别名: 3-phenyl-6-[(2-phenylazetidin-1-yl)methyl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8277906
• LogD (pH = 7.4): 3.502083
• Log P: 3.9142697
• 摩尔折射率: 114.6317 cm^3
• 极化性: 41.188072 Å^3
• 极化表面积: 33.43 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: 3
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.39
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 4