3-cyclopropyl-1-(2,5-dimethylphenyl)-5-[(2-methoxyethoxy)methyl]-1H-1,2,4-triazole

• ChemBase编号: 505119
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1(nc(nc1COCCOC)C1CC1)c1c(ccc(c1)C)C
• Canonical SMILES: COCCOCc1nc(nn1c1cc(C)ccc1C)C1CC1
• InChI: InChI=1S/C17H23N3O2/c1-12-4-5-13(2)15(10-12)20-16(11-22-9-8-21-3)18-17(19-20)14-6-7-14/h4-5,10,14H,6-9,11H2,1-3H3
• InChIKey: LQJKHMLZFXGDTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-(2,5-dimethylphenyl)-5-[(2-methoxyethoxy)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-(2,5-dimethylphenyl)-5-[(2-methoxyethoxy)methyl]-1,2,4-triazole
• 别名: 3-cyclopropyl-1-(2,5-dimethylphenyl)-5-[(2-methoxyethoxy)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): 3.4109046
• LogD (pH = 7.4): 3.4109104
• Log P: 3.4109106
• 摩尔折射率: 87.6374 cm^3
• 极化性: 33.510998 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.05
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 7