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

• ChemBase编号: 396279
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: c1(c2c3c(c(cc2)OC)cccc3)n(ccn1)CCSc1n(cnn1)C
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nccn1CCSc1nncn1C
• InChI: InChI=1S/C19H19N5OS/c1-23-13-21-22-19(23)26-12-11-24-10-9-20-18(24)16-7-8-17(25-2)15-6-4-3-5-14(15)16/h3-10,13H,11-12H2,1-2H3
• InChIKey: XHIMLOPZDYCLAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3648314
• LogD (pH = 7.4): 2.9150593
• Log P: 2.9342847
• 摩尔折射率: 116.5166 cm^3
• 极化性: 41.410957 Å^3
• 极化表面积: 57.76 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: 3.41
• LOG S: -4.78
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 6