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

• ChemBase编号: 626563
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: n1(c(nnc1SCC(=O)O)C1CCOCC1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1c(SCC(=O)O)nnc1C1CCOCC1)C
• InChI: InChI=1S/C17H21N3O4S/c1-11-3-4-14(23-2)13(9-11)20-16(12-5-7-24-8-6-12)18-19-17(20)25-10-15(21)22/h3-4,9,12H,5-8,10H2,1-2H3,(H,21,22)
• InChIKey: RSNNGAMEFBTAHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-methoxy-5-methylphenyl)-5-(oxan-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC传统名: {[4-(2-methoxy-5-methylphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• 别名: {[4-(2-methoxy-5-methylphenyl)-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: 3.9206362
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.56298053
• LogD (pH = 7.4): -1.0511639
• Log P: 2.1548958
• 摩尔折射率: 107.3828 cm^3
• 极化性: 37.215393 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: 1.16
• LOG S: -2.45
• 极化表面积: 86.47 Å^2
• 可自由旋转的化学键: 6