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

• ChemBase编号: 381055
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: n1(c(nc(n1)C)Cc1c(onc1C)C)CC(O)CC
• Canonical SMILES: CCC(Cn1nc(nc1Cc1c(C)noc1C)C)O
• InChI: InChI=1S/C13H20N4O2/c1-5-11(18)7-17-13(14-10(4)15-17)6-12-8(2)16-19-9(12)3/h11,18H,5-7H2,1-4H3
• InChIKey: CUSMYFIWRZHABW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.728451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2311704
• LogD (pH = 7.4): 1.2314911
• Log P: 1.2314951
• 摩尔折射率: 84.3408 cm^3
• 极化性: 26.837187 Å^3
• 极化表面积: 76.97 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: 1
• Log P: 0.45
• LOG S: -1.51
• 极化表面积: 76.97 Å^2
• 可自由旋转的化学键: 5