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

• ChemBase编号: 789970
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: n1(c(nnc1COC(C)C)SCC(=O)O)c1cc(ccc1)C
• Canonical SMILES: CC(OCc1nnc(n1c1cccc(c1)C)SCC(=O)O)C
• InChI: InChI=1S/C15H19N3O3S/c1-10(2)21-8-13-16-17-15(22-9-14(19)20)18(13)12-6-4-5-11(3)7-12/h4-7,10H,8-9H2,1-3H3,(H,19,20)
• InChIKey: GBLUSBQTSKFYNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7257743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7161767
• LogD (pH = 7.4): -0.80439687
• Log P: 2.4908228
• 摩尔折射率: 97.7897 cm^3
• 极化性: 33.634235 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: 1.78
• LOG S: -2.67
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 7