3-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]-5-{5-[(methylsulfanyl)methyl]furan-2-yl}-1H-1,2,4-triazole

• ChemBase编号: 701514
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(n(nc(n1)CCOC)Cc1cc(ccc1)C)c1oc(cc1)CSC
• Canonical SMILES: COCCc1nn(c(n1)c1ccc(o1)CSC)Cc1cccc(c1)C
• InChI: InChI=1S/C19H23N3O2S/c1-14-5-4-6-15(11-14)12-22-19(20-18(21-22)9-10-23-2)17-8-7-16(24-17)13-25-3/h4-8,11H,9-10,12-13H2,1-3H3
• InChIKey: SZXYMEQTZSREKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]-5-{5-[(methylsulfanyl)methyl]furan-2-yl}-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]-5-{5-[(methylsulfanyl)methyl]furan-2-yl}-1,2,4-triazole
• 别名: 3-(2-methoxyethyl)-1-(3-methylbenzyl)-5-{5-[(methylthio)methyl]-2-furyl}-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0314393
• LogD (pH = 7.4): 4.031442
• Log P: 4.031442
• 摩尔折射率: 124.586 cm^3
• 极化性: 39.39932 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.55
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 8