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

• ChemBase编号: 520312
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: c1(n(ncn1)Cc1ccc(cc1)OC)Cc1sc(nc1C)C
• Canonical SMILES: COc1ccc(cc1)Cn1ncnc1Cc1sc(nc1C)C
• InChI: InChI=1S/C16H18N4OS/c1-11-15(22-12(2)19-11)8-16-17-10-18-20(16)9-13-4-6-14(21-3)7-5-13/h4-7,10H,8-9H2,1-3H3
• InChIKey: ULUUALCUFNCFHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethyl-1,3-thiazol-5-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 5-[(dimethyl-1,3-thiazol-5-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2,4-triazole
• 别名: 5-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(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): 2.280707
• LogD (pH = 7.4): 2.2844124
• Log P: 2.2844598
• 摩尔折射率: 98.3986 cm^3
• 极化性: 32.7851 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.68
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5