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

• ChemBase编号: 494140
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: n1(c(nnc1SCC(=O)O)C1CCOCC1)C(c1ccccc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1C(c1ccccc1)C)C1CCOCC1
• InChI: InChI=1S/C17H21N3O3S/c1-12(13-5-3-2-4-6-13)20-16(14-7-9-23-10-8-14)18-19-17(20)24-11-15(21)22/h2-6,12,14H,7-11H2,1H3,(H,21,22)
• InChIKey: SZUURKDUNPRKOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(oxan-4-yl)-4-(1-phenylethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC传统名: {[5-(oxan-4-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• 别名: {[4-(1-phenylethyl)-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: 3.9450595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.70989585
• LogD (pH = 7.4): -0.9129727
• Log P: 2.1767142
• 摩尔折射率: 94.8129 cm^3
• 极化性: 35.847515 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.56
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6