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

• ChemBase编号: 822070
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: n1c(n(nc1C)CCO)COc1c(C(CC)C)cccc1
• Canonical SMILES: OCCn1nc(nc1COc1ccccc1C(CC)C)C
• InChI: InChI=1S/C16H23N3O2/c1-4-12(2)14-7-5-6-8-15(14)21-11-16-17-13(3)18-19(16)9-10-20/h5-8,12,20H,4,9-11H2,1-3H3
• InChIKey: QCMUJMDVOBOUKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(butan-2-yl)phenoxymethyl]-3-methyl-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-methyl-5-[2-(sec-butyl)phenoxymethyl]-1,2,4-triazol-1-yl}ethanol
• 别名: 2-{5-[(2-sec-butylphenoxy)methyl]-3-methyl-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.384984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.83755
• LogD (pH = 7.4): 2.8375697
• Log P: 2.83757
• 摩尔折射率: 94.2468 cm^3
• 极化性: 31.637133 Å^3
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.45
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 7