1-{5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazol-1-yl}butan-2-ol

• ChemBase编号: 742733
• 分子式: C11H18N6O
• 平均质量: 250.30022
• 单一同位素质量: 250.15420923
• SMILES: n1(c(ncn1)CCc1nc([nH]n1)C)CC(O)CC
• Canonical SMILES: CCC(Cn1ncnc1CCc1n[nH]c(n1)C)O
• InChI: InChI=1S/C11H18N6O/c1-3-9(18)6-17-11(12-7-13-17)5-4-10-14-8(2)15-16-10/h7,9,18H,3-6H2,1-2H3,(H,14,15,16)
• InChIKey: AYZTUTNELPUYFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazol-1-yl}butan-2-ol
• IUPAC传统名: 1-{5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-1-yl}butan-2-ol
• 别名: 1-{5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazol-1-yl}butan-2-ol

理论计算性质

JChem

• Acid pKa: 10.904359
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34753996
• LogD (pH = 7.4): 0.3491661
• Log P: 0.34932065
• 摩尔折射率: 80.0455 cm^3
• 极化性: 25.030937 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.74
• LOG S: -1.7
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6