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

• ChemBase编号: 416613
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: n1(c(nnc1SCC(=O)O)C(OC(C)C)C)c1cc(ccc1)C
• Canonical SMILES: CC(OC(c1nnc(n1c1cccc(c1)C)SCC(=O)O)C)C
• InChI: InChI=1S/C16H21N3O3S/c1-10(2)22-12(4)15-17-18-16(23-9-14(20)21)19(15)13-7-5-6-11(3)8-13/h5-8,10,12H,9H2,1-4H3,(H,20,21)
• InChIKey: RWSWXXLEVOAXOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(3-methylphenyl)-5-[1-(propan-2-yloxy)ethyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC传统名: {[5-(1-isopropoxyethyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• 别名: {[5-(1-isopropoxyethyl)-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid

理论计算性质

JChem

• Acid pKa: 3.795808
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3527939
• LogD (pH = 7.4): -0.20497
• Log P: 3.059587
• 摩尔折射率: 102.2836 cm^3
• 极化性: 35.47132 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.04
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 7