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

• ChemBase编号: 841743
• 分子式: C12H16N8S
• 平均质量: 304.37404
• 单一同位素质量: 304.12186355
• SMILES: c1(c2n(ccn2)CCSc2n(cnn2)C)ncnn1CC
• Canonical SMILES: CCn1ncnc1c1nccn1CCSc1nncn1C
• InChI: InChI=1S/C12H16N8S/c1-3-20-11(14-8-16-20)10-13-4-5-19(10)6-7-21-12-17-15-9-18(12)2/h4-5,8-9H,3,6-7H2,1-2H3
• InChIKey: GIFJDIKJGSSBGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-(1-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1H-imidazol-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-5-(1-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}imidazol-2-yl)-1,2,4-triazole
• 别名: 1-ethyl-5-(1-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-1H-imidazol-2-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.53374743
• LogD (pH = 7.4): 0.57757825
• Log P: 0.5781723
• 摩尔折射率: 116.3947 cm^3
• 极化性: 30.295315 Å^3
• 极化表面积: 79.24 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: 0
• Log P: 1.08
• LOG S: -2.34
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 6