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

• ChemBase编号: 853910
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c12c(cnn1cc(cn2)CN1C(CC1)c1cc(OC)ccc1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C23H22N4O/c1-28-20-9-5-8-19(12-20)22-10-11-26(22)15-17-13-24-23-21(14-25-27(23)16-17)18-6-3-2-4-7-18/h2-9,12-14,16,22H,10-11,15H2,1H3
• InChIKey: RZXXNVGYLPPYRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)azetidine
• IUPAC传统名: 2-(3-methoxyphenyl)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)azetidine
• 别名: 6-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-3-phenylpyrazolo[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): 2.0330224
• LogD (pH = 7.4): 3.5353677
• Log P: 3.7565985
• 摩尔折射率: 121.0949 cm^3
• 极化性: 43.66286 Å^3
• 极化表面积: 42.66 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: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.54
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 5