5-[(dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 620008
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(nc(nn1CC)Cc1ccc(cc1)OC)Cc1sc(nc1C)C
• Canonical SMILES: COc1ccc(cc1)Cc1nn(c(n1)Cc1sc(nc1C)C)CC
• InChI: InChI=1S/C18H22N4OS/c1-5-22-18(11-16-12(2)19-13(3)24-16)20-17(21-22)10-14-6-8-15(23-4)9-7-14/h6-9H,5,10-11H2,1-4H3
• InChIKey: JAJCSDBIEQAHIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 5-[(dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]-1,2,4-triazole
• 别名: 5-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(4-methoxybenzyl)-1H-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): 3.3219209
• LogD (pH = 7.4): 3.3255508
• Log P: 3.3255973
• 摩尔折射率: 107.8809 cm^3
• 极化性: 36.3804 Å^3
• 极化表面积: 52.83 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: 2.99
• LOG S: -4.25
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6