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

• ChemBase编号: 751726
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: c1(nc(nn1C)CCOC)Cc1nc(sc1)c1ccccc1
• Canonical SMILES: COCCc1nc(n(n1)C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C16H18N4OS/c1-20-15(18-14(19-20)8-9-21-2)10-13-11-22-16(17-13)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
• InChIKey: OFYNSZXVUBXRQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-methoxyethyl)-1-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole
• 别名: 3-(2-methoxyethyl)-1-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-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): 3.182775
• LogD (pH = 7.4): 3.1831143
• Log P: 3.1831186
• 摩尔折射率: 109.0133 cm^3
• 极化性: 33.555767 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: 2.45
• LOG S: -3.58
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6