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

• ChemBase编号: 602448
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1c(nn(c1Cc1c(C)cccc1)CCO)C1COCC1
• Canonical SMILES: OCCn1nc(nc1Cc1ccccc1C)C1COCC1
• InChI: InChI=1S/C16H21N3O2/c1-12-4-2-3-5-13(12)10-15-17-16(14-6-9-21-11-14)18-19(15)7-8-20/h2-5,14,20H,6-11H2,1H3
• InChIKey: QXLDRSDJMHIFKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(2-methylphenyl)methyl]-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[(2-methylphenyl)methyl]-3-(oxolan-3-yl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[5-(2-methylbenzyl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.387048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.036902
• LogD (pH = 7.4): 2.0370886
• Log P: 2.037091
• 摩尔折射率: 93.2517 cm^3
• 极化性: 30.849546 Å^3
• 极化表面积: 60.17 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.18
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 5