2-{[5-(4-chloro-2-methylphenoxymethyl)-4-cyclohexyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase编号: 244478
• 分子式: C18H22ClN3O3S
• 平均质量: 395.90358
• 单一同位素质量: 395.10704026
• SMILES: n1(c(nnc1COc1c(cc(cc1)Cl)C)SCC(=O)O)C1CCCCC1
• Canonical SMILES: OC(=O)CSc1nnc(n1C1CCCCC1)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C18H22ClN3O3S/c1-12-9-13(19)7-8-15(12)25-10-16-20-21-18(26-11-17(23)24)22(16)14-5-3-2-4-6-14/h7-9,14H,2-6,10-11H2,1H3,(H,23,24)
• InChIKey: VDTZLNJJWRETCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(4-chloro-2-methylphenoxymethyl)-4-cyclohexyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC传统名: {[5-(4-chloro-2-methylphenoxymethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• 别名: ({5-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-4H-1,2,4-triazol-3-yl}thio)acetic acid

登记号

• MDL号: MFCD06382013
• PubChem SID: 164300388
• PubChem CID: 2471300

理论计算性质

• Acid pKa: 3.575298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.232799
• LogD (pH = 7.4): 0.80168617
• Log P: 4.1538215
• 摩尔折射率: 103.8531 cm^3
• 极化性: 39.570442 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

分子性质

理化性质

• 疏水性(logP): 3.852

产品相关信息

• 纯度: 95%