methyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(triphenylmethyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 802097
• 分子式: C30H31BN2O4
• 平均质量: 494.38914
• 单一同位素质量: 494.23768788
• SMILES: n1(nc(c(c1)B1OC(C(O1)(C)C)(C)C)C(=O)OC)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: COC(=O)c1nn(cc1B1OC(C(O1)(C)C)(C)C)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H31BN2O4/c1-28(2)29(3,4)37-31(36-28)25-21-33(32-26(25)27(34)35-5)30(22-15-9-6-10-16-22,23-17-11-7-12-18-23)24-19-13-8-14-20-24/h6-21H,1-5H3
• InChIKey: TUNXQEXJAACVIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(triphenylmethyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(triphenylmethyl)pyrazole-3-carboxylate
• 别名: METHYL 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1-TRITYL-1H-PYRAZOLE-3-CARBOXYLATE

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 7.2571
• LogD (pH = 7.4): 7.2571
• Log P: 7.2571
• 摩尔折射率: 151.32 cm^3
• 极化性: 55.78751 Å^3
• 极化表面积: 62.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%