1-[5-(2-methoxy-5-methylphenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]butan-2-ol

• ChemBase编号: 423217
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(nc(nn1CC(O)CC)C1CCOCC1)c1c(ccc(c1)C)OC
• Canonical SMILES: CCC(Cn1nc(nc1c1cc(C)ccc1OC)C1CCOCC1)O
• InChI: InChI=1S/C19H27N3O3/c1-4-15(23)12-22-19(16-11-13(2)5-6-17(16)24-3)20-18(21-22)14-7-9-25-10-8-14/h5-6,11,14-15,23H,4,7-10,12H2,1-3H3
• InChIKey: DJLYUUAHRLUQMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methoxy-5-methylphenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]butan-2-ol
• IUPAC传统名: 1-[5-(2-methoxy-5-methylphenyl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]butan-2-ol
• 别名: 1-[5-(2-methoxy-5-methylphenyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.7247505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0562074
• LogD (pH = 7.4): 3.056232
• Log P: 3.0562322
• 摩尔折射率: 119.3517 cm^3
• 极化性: 37.804432 Å^3
• 极化表面积: 69.4 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: 1
• Log P: 2.44
• LOG S: -3.8
• 极化表面积: 69.4 Å^2
• 可自由旋转的化学键: 6