3-({2-[2-(5-ethylfuran-2-yl)-1H-imidazol-1-yl]ethyl}sulfanyl)-4-methyl-4H-1,2,4-triazole

• ChemBase编号: 788709
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: n1(c(nnc1)SCCn1c(c2oc(cc2)CC)ncc1)C
• Canonical SMILES: CCc1ccc(o1)c1nccn1CCSc1nncn1C
• InChI: InChI=1S/C14H17N5OS/c1-3-11-4-5-12(20-11)13-15-6-7-19(13)8-9-21-14-17-16-10-18(14)2/h4-7,10H,3,8-9H2,1-2H3
• InChIKey: JJFJOYSLISOKRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[2-(5-ethylfuran-2-yl)-1H-imidazol-1-yl]ethyl}sulfanyl)-4-methyl-4H-1,2,4-triazole
• IUPAC传统名: 3-({2-[2-(5-ethylfuran-2-yl)imidazol-1-yl]ethyl}sulfanyl)-4-methyl-1,2,4-triazole
• 别名: 3-({2-[2-(5-ethyl-2-furyl)-1H-imidazol-1-yl]ethyl}thio)-4-methyl-4H-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): 1.7878424
• LogD (pH = 7.4): 1.8834126
• Log P: 1.8848095
• 摩尔折射率: 95.6678 cm^3
• 极化性: 31.864662 Å^3
• 极化表面积: 61.67 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: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.95
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 6