1-(cyclopropylmethyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

• ChemBase编号: 801889
• 分子式: C13H21BN2O2
• 平均质量: 248.12904
• 单一同位素质量: 248.16960832
• SMILES: CC1(C)OB(OC1(C)C)c1n(ncc1)CC1CC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccnn1CC1CC1
• InChI: InChI=1S/C13H21BN2O2/c1-12(2)13(3,4)18-14(17-12)11-7-8-15-16(11)9-10-5-6-10/h7-8,10H,5-6,9H2,1-4H3
• InChIKey: BDBAOKHZOZINLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• 别名: 1-(CYCLOPROPYLMETHYL)PYRAZOLE-5-BORONIC ACID PINACOL ESTER

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8268886
• LogD (pH = 7.4): 2.8268998
• Log P: 2.8269
• 摩尔折射率: 75.8118 cm^3
• 极化性: 27.372868 Å^3
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%