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

• ChemBase编号: 627543
• 分子式: C18H21N5S
• 平均质量: 339.45784
• 单一同位素质量: 339.1517667
• SMILES: c1(c(ncn1CCSc1n(cnn1)C)c1ccccc1)C=C(C)C
• Canonical SMILES: CC(=Cc1n(CCSc2nncn2C)cnc1c1ccccc1)C
• InChI: InChI=1S/C18H21N5S/c1-14(2)11-16-17(15-7-5-4-6-8-15)19-12-23(16)9-10-24-18-21-20-13-22(18)3/h4-8,11-13H,9-10H2,1-3H3
• InChIKey: ORKIDWZHDYCEPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-({2-[5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}sulfanyl)-4H-1,2,4-triazole
• IUPAC传统名: 4-methyl-3-({2-[5-(2-methylprop-1-en-1-yl)-4-phenylimidazol-1-yl]ethyl}sulfanyl)-1,2,4-triazole
• 别名: 4-methyl-3-({2-[5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}thio)-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): 3.0674183
• LogD (pH = 7.4): 3.390563
• Log P: 3.397484
• 摩尔折射率: 102.7851 cm^3
• 极化性: 39.28096 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.27
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6