4-methyl-3-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4H-1,2,4-triazole

• ChemBase编号: 800746
• 分子式: C10H18BN3O2
• 平均质量: 223.07982
• 单一同位素质量: 223.14920723
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1n(cnn1)C
• Canonical SMILES: Cn1cnnc1CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C10H18BN3O2/c1-9(2)10(3,4)16-11(15-9)6-8-13-12-7-14(8)5/h7H,6H2,1-5H3
• InChIKey: SGVMDUYAMLLKJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4H-1,2,4-triazole
• IUPAC传统名: 4-methyl-3-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,2,4-triazole
• 别名: 2-[(1-METHYL-1,3,4-TRIAZOL-2-YL)METHYL]-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8805111
• LogD (pH = 7.4): 0.8806976
• Log P: 0.8807
• 摩尔折射率: 57.9428 cm^3
• 极化性: 23.56805 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%