2-[5-(oxolan-3-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 477831
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1(c(nc(n1)CCc1ccccc1)C1COCC1)c1ncccc1
• Canonical SMILES: c1ccc(cc1)CCc1nn(c(n1)C1COCC1)c1ccccn1
• InChI: InChI=1S/C19H20N4O/c1-2-6-15(7-3-1)9-10-17-21-19(16-11-13-24-14-16)23(22-17)18-8-4-5-12-20-18/h1-8,12,16H,9-11,13-14H2
• InChIKey: XMGXBFIQIKVRLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6935508
• LogD (pH = 7.4): 3.693651
• Log P: 3.6936524
• 摩尔折射率: 94.1341 cm^3
• 极化性: 35.325428 Å^3
• 极化表面积: 52.83 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: 0
• Log P: 2.31
• LOG S: -3.51
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5