2-[3-(oxan-4-yl)-5-[5-(oxolan-2-yl)thiophen-2-yl]-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 456199
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: n1c(n(nc1C1CCOCC1)CCO)c1sc(cc1)C1OCCC1
• Canonical SMILES: OCCn1nc(nc1c1ccc(s1)C1CCCO1)C1CCOCC1
• InChI: InChI=1S/C17H23N3O3S/c21-8-7-20-17(18-16(19-20)12-5-10-22-11-6-12)15-4-3-14(24-15)13-2-1-9-23-13/h3-4,12-13,21H,1-2,5-11H2
• InChIKey: FXYIFPXIOMQLPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(oxan-4-yl)-5-[5-(oxolan-2-yl)thiophen-2-yl]-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-(oxan-4-yl)-5-[5-(oxolan-2-yl)thiophen-2-yl]-1,2,4-triazol-1-yl]ethanol
• 别名: 2-[5-[5-(tetrahydrofuran-2-yl)-2-thienyl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.383315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9098542
• LogD (pH = 7.4): 1.9098647
• Log P: 1.9098648
• 摩尔折射率: 114.3568 cm^3
• 极化性: 35.87707 Å^3
• 极化表面积: 69.4 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: 1
• Log P: 0.93
• LOG S: -2.54
• 极化表面积: 69.4 Å^2
• 可自由旋转的化学键: 5