4-(3-chloro-5-fluoro-4-methoxyphenyl)-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole

• ChemBase编号: 832306
• 分子式: C17H15ClFN3O
• 平均质量: 331.7719032
• 单一同位素质量: 331.08876802
• SMILES: n1nc(cn1Cc1c(C)cccc1)c1cc(c(c(c1)Cl)OC)F
• Canonical SMILES: COc1c(F)cc(cc1Cl)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C17H15ClFN3O/c1-11-5-3-4-6-12(11)9-22-10-16(20-21-22)13-7-14(18)17(23-2)15(19)8-13/h3-8,10H,9H2,1-2H3
• InChIKey: NMCIIJAEOVPIKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloro-5-fluoro-4-methoxyphenyl)-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-(3-chloro-5-fluoro-4-methoxyphenyl)-1-[(2-methylphenyl)methyl]-1,2,3-triazole
• 别名: 4-(3-chloro-5-fluoro-4-methoxyphenyl)-1-(2-methylbenzyl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.880275
• LogD (pH = 7.4): 4.8802757
• Log P: 4.8802757
• 摩尔折射率: 99.2208 cm^3
• 极化性: 34.394726 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.58
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4