2-{1-tert-butyl-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}-6-methyl-4H-pyran-4-one

• ChemBase编号: 605194
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(n(nc(n1)Cc1c(OC)cccc1)C(C)(C)C)c1cc(=O)cc(o1)C
• Canonical SMILES: COc1ccccc1Cc1nn(c(n1)c1cc(=O)cc(o1)C)C(C)(C)C
• InChI: InChI=1S/C20H23N3O3/c1-13-10-15(24)12-17(26-13)19-21-18(22-23(19)20(2,3)4)11-14-8-6-7-9-16(14)25-5/h6-10,12H,11H2,1-5H3
• InChIKey: IBPQFQXJCYMOSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-tert-butyl-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}-6-methyl-4H-pyran-4-one
• IUPAC传统名: 2-{2-tert-butyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl}-6-methylpyran-4-one
• 别名: 2-[1-tert-butyl-3-(2-methoxybenzyl)-1H-1,2,4-triazol-5-yl]-6-methyl-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9195824
• LogD (pH = 7.4): 2.9195828
• Log P: 2.9195828
• 摩尔折射率: 114.6075 cm^3
• 极化性: 38.088062 Å^3
• 极化表面积: 66.24 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: 0
• Log P: 2.92
• LOG S: -4.27
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5