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

• ChemBase编号: 612550
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: n1(c(nnc1SCC(=O)O)C1CCOCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1c(SCC(=O)O)nnc1C1CCOCC1
• InChI: InChI=1S/C16H19N3O4S/c1-22-13-5-3-2-4-12(13)19-15(11-6-8-23-9-7-11)17-18-16(19)24-10-14(20)21/h2-5,11H,6-10H2,1H3,(H,20,21)
• InChIKey: VELFJVSBRVYBDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-methoxyphenyl)-5-(oxan-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC传统名: {[4-(2-methoxyphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• 别名: {[4-(2-methoxyphenyl)-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: 3.8461025
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.023553167
• LogD (pH = 7.4): -1.602728
• Log P: 1.5480456
• 摩尔折射率: 102.3416 cm^3
• 极化性: 35.4571 Å^3
• 极化表面积: 86.47 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: 6
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.92
• 极化表面积: 86.47 Å^2
• 可自由旋转的化学键: 6