4-(2-methoxyethyl)-3-(1-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-4H-1,2,4-triazole

• ChemBase编号: 706467
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: n1(c(c(nc1)c1ccccc1)CCSC)C(c1n(cnn1)CCOC)C
• Canonical SMILES: CSCCc1c(ncn1C(c1nncn1CCOC)C)c1ccccc1
• InChI: InChI=1S/C19H25N5OS/c1-15(19-22-21-14-23(19)10-11-25-2)24-13-20-18(17(24)9-12-26-3)16-7-5-4-6-8-16/h4-8,13-15H,9-12H2,1-3H3
• InChIKey: SXDHIJOXTMQJQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyethyl)-3-(1-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-4H-1,2,4-triazole
• IUPAC传统名: 4-(2-methoxyethyl)-3-(1-{5-[2-(methylsulfanyl)ethyl]-4-phenylimidazol-1-yl}ethyl)-1,2,4-triazole
• 别名: 4-(2-methoxyethyl)-3-(1-{5-[2-(methylthio)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-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): 1.8850341
• LogD (pH = 7.4): 2.4093232
• Log P: 2.4266999
• 摩尔折射率: 108.4568 cm^3
• 极化性: 41.867287 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.63
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 9