1-[(4-ethylphenyl)methyl]-5-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-yl}-1H-1,2,4-triazole

• ChemBase编号: 492933
• 分子式: C18H18N6OS
• 平均质量: 366.44012
• 单一同位素质量: 366.12628023
• SMILES: c1(n(ncn1)Cc1ccc(cc1)CC)c1oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: CCc1ccc(cc1)Cn1ncnc1c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C18H18N6OS/c1-2-13-3-5-14(6-4-13)9-24-17(19-12-22-24)16-8-7-15(25-16)10-26-18-20-11-21-23-18/h3-8,11-12H,2,9-10H2,1H3,(H,20,21,23)
• InChIKey: OQGYSQSCRINHNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-ethylphenyl)methyl]-5-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-yl}-1H-1,2,4-triazole
• IUPAC传统名: 1-[(4-ethylphenyl)methyl]-5-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-yl}-1,2,4-triazole
• 别名: 1-(4-ethylbenzyl)-5-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furyl}-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.834158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1000397
• LogD (pH = 7.4): 3.0863206
• Log P: 3.1004007
• 摩尔折射率: 125.9793 cm^3
• 极化性: 38.80643 Å^3
• 极化表面积: 85.42 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: 2.36
• LOG S: -3.89
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7