1-[(4-fluorophenyl)methyl]-5-[1-(methoxymethyl)cyclobutyl]-1H-1,2,4-triazole

• ChemBase编号: 390000
• 分子式: C15H18FN3O
• 平均质量: 275.3213232
• 单一同位素质量: 275.14339043
• SMILES: c1(n(ncn1)Cc1ccc(F)cc1)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)c1ncnn1Cc1ccc(cc1)F
• InChI: InChI=1S/C15H18FN3O/c1-20-10-15(7-2-8-15)14-17-11-18-19(14)9-12-3-5-13(16)6-4-12/h3-6,11H,2,7-10H2,1H3
• InChIKey: ZFYORZMCBLLBCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-[1-(methoxymethyl)cyclobutyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-5-[1-(methoxymethyl)cyclobutyl]-1,2,4-triazole
• 别名: 1-(4-fluorobenzyl)-5-[1-(methoxymethyl)cyclobutyl]-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): 2.8473344
• LogD (pH = 7.4): 2.8475578
• Log P: 2.8475606
• 摩尔折射率: 86.4323 cm^3
• 极化性: 28.2195 Å^3
• 极化表面积: 39.94 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: 1.8
• LOG S: -2.75
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5