1-(3-chloro-4-fluorophenyl)-5-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1H-1,2,4-triazole

• ChemBase编号: 819178
• 分子式: C15H15ClFN5
• 平均质量: 319.7645032
• 单一同位素质量: 319.10000141
• SMILES: n1(c(ncn1)CCCn1c(ncc1)C)c1cc(c(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1Cl)n1ncnc1CCCn1ccnc1C
• InChI: InChI=1S/C15H15ClFN5/c1-11-18-6-8-21(11)7-2-3-15-19-10-20-22(15)12-4-5-14(17)13(16)9-12/h4-6,8-10H,2-3,7H2,1H3
• InChIKey: XHQILRBNVBDMJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-fluorophenyl)-5-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(3-chloro-4-fluorophenyl)-5-[3-(2-methylimidazol-1-yl)propyl]-1,2,4-triazole
• 别名: 1-(3-chloro-4-fluorophenyl)-5-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.657632
• LogD (pH = 7.4): 2.4258022
• Log P: 2.6708755
• 摩尔折射率: 84.3012 cm^3
• 极化性: 31.652534 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.67
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5