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

• ChemBase编号: 372289
• 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)c1c(C)cccc1
• Canonical SMILES: CC(OCc1nnc(n1c1ccccc1C)SCC(=O)O)C
• InChI: InChI=1S/C15H19N3O3S/c1-10(2)21-8-13-16-17-15(22-9-14(19)20)18(13)12-7-5-4-6-11(12)3/h4-7,10H,8-9H2,1-3H3,(H,19,20)
• InChIKey: XXABKSQLFJGVNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7235181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.71399647
• LogD (pH = 7.4): -0.805336
• Log P: 2.4908228
• 摩尔折射率: 97.7897 cm^3
• 极化性: 33.633965 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: 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