[3-(oxolan-3-yl)-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]methanol

• ChemBase编号: 403169
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: n1(nc(nc1CO)C1COCC1)c1c2ncccc2ccc1
• Canonical SMILES: OCc1nc(nn1c1cccc2c1nccc2)C1COCC1
• InChI: InChI=1S/C16H16N4O2/c21-9-14-18-16(12-6-8-22-10-12)19-20(14)13-5-1-3-11-4-2-7-17-15(11)13/h1-5,7,12,21H,6,8-10H2
• InChIKey: LGCMDPHHIXDWOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(oxolan-3-yl)-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]methanol
• IUPAC传统名: [5-(oxolan-3-yl)-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]methanol
• 别名: [1-quinolin-8-yl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.769879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4242047
• LogD (pH = 7.4): 1.426426
• Log P: 1.4264547
• 摩尔折射率: 82.2781 cm^3
• 极化性: 32.847458 Å^3
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.94
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 3