2-{[5-(oxan-4-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase编号: 860138
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: n1(c(nnc1SCC(=O)O)C1CCOCC1)c1ccccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1)C1CCOCC1
• InChI: InChI=1S/C15H17N3O3S/c19-13(20)10-22-15-17-16-14(11-6-8-21-9-7-11)18(15)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,19,20)
• InChIKey: ZLBFYVBJMNGZQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(oxan-4-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC传统名: {[5-(oxan-4-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• 别名: {[4-phenyl-5-(tetrahydro-2H-pyran-4-yl)-4H-1,2,4-triazol-3-yl]thio}acetic acid

理论计算性质

JChem

• Acid pKa: 3.9563177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24143948
• LogD (pH = 7.4): -1.3878926
• Log P: 1.7991457
• 摩尔折射率: 95.8784 cm^3
• 极化性: 32.91405 Å^3
• 极化表面积: 77.24 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: 0.66
• LOG S: -1.7
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5