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

• ChemBase编号: 445479
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c12c(cnn1cc(cn2)CN1CC(C(=O)OC)C1)c1ccccc1
• Canonical SMILES: COC(=O)C1CN(C1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C18H18N4O2/c1-24-18(23)15-11-21(12-15)9-13-7-19-17-16(8-20-22(17)10-13)14-5-3-2-4-6-14/h2-8,10,15H,9,11-12H2,1H3
• InChIKey: TVBVRSGYOFHPMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.75117815
• LogD (pH = 7.4): 1.819315
• Log P: 1.883277
• 摩尔折射率: 101.0935 cm^3
• 极化性: 35.947803 Å^3
• 极化表面积: 59.73 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: 0.62
• LOG S: -1.07
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5