1-(3,4-dichlorophenyl)-5-[2-(1H-imidazol-1-yl)ethyl]-3-(2-methoxyethyl)-1H-1,2,4-triazole

• ChemBase编号: 669921
• 分子式: C16H17Cl2N5O
• 平均质量: 366.24508
• 单一同位素质量: 365.08101555
• SMILES: n1(c(nc(n1)CCOC)CCn1cncc1)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: COCCc1nn(c(n1)CCn1cncc1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H17Cl2N5O/c1-24-9-5-15-20-16(4-7-22-8-6-19-11-22)23(21-15)12-2-3-13(17)14(18)10-12/h2-3,6,8,10-11H,4-5,7,9H2,1H3
• InChIKey: VWTRLZVOMHMLQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dichlorophenyl)-5-[2-(1H-imidazol-1-yl)ethyl]-3-(2-methoxyethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(3,4-dichlorophenyl)-5-[2-(imidazol-1-yl)ethyl]-3-(2-methoxyethyl)-1,2,4-triazole
• 别名: 1-(3,4-dichlorophenyl)-5-[2-(1H-imidazol-1-yl)ethyl]-3-(2-methoxyethyl)-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): 2.4088843
• LogD (pH = 7.4): 2.9835098
• Log P: 3.0591235
• 摩尔折射率: 95.4711 cm^3
• 极化性: 36.394775 Å^3
• 极化表面积: 57.76 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: 2.79
• LOG S: -4.25
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 7