5-(2-chloro-6-fluorophenyl)-3-cyclopropyl-1-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 690631
• 分子式: C19H17ClFN3O
• 平均质量: 357.8091832
• 单一同位素质量: 357.10441808
• SMILES: c1(nc(nn1Cc1ccc(cc1)OC)C1CC1)c1c(Cl)cccc1F
• Canonical SMILES: COc1ccc(cc1)Cn1nc(nc1c1c(F)cccc1Cl)C1CC1
• InChI: InChI=1S/C19H17ClFN3O/c1-25-14-9-5-12(6-10-14)11-24-19(22-18(23-24)13-7-8-13)17-15(20)3-2-4-16(17)21/h2-6,9-10,13H,7-8,11H2,1H3
• InChIKey: IMMWJVJTZUSXPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-6-fluorophenyl)-3-cyclopropyl-1-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 5-(2-chloro-6-fluorophenyl)-3-cyclopropyl-1-[(4-methoxyphenyl)methyl]-1,2,4-triazole
• 别名: 5-(2-chloro-6-fluorophenyl)-3-cyclopropyl-1-(4-methoxybenzyl)-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): 5.1926
• LogD (pH = 7.4): 5.1926117
• Log P: 5.1926117
• 摩尔折射率: 117.3577 cm^3
• 极化性: 36.667847 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.25
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5