5-{2-[(3-fluorophenyl)methoxy]phenyl}-3-(methoxymethyl)-1H-1,2,4-triazole

• ChemBase编号: 761123
• 分子式: C17H16FN3O2
• 平均质量: 313.3262432
• 单一同位素质量: 313.12265499
• SMILES: c1(nc(n[nH]1)COC)c1c(OCc2cc(F)ccc2)cccc1
• Canonical SMILES: COCc1n[nH]c(n1)c1ccccc1OCc1cccc(c1)F
• InChI: InChI=1S/C17H16FN3O2/c1-22-11-16-19-17(21-20-16)14-7-2-3-8-15(14)23-10-12-5-4-6-13(18)9-12/h2-9H,10-11H2,1H3,(H,19,20,21)
• InChIKey: SQNXGLYBCYNWKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3-fluorophenyl)methoxy]phenyl}-3-(methoxymethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-{2-[(3-fluorophenyl)methoxy]phenyl}-5-(methoxymethyl)-2H-1,2,4-triazole
• 别名: 5-{2-[(3-fluorobenzyl)oxy]phenyl}-3-(methoxymethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 7.7968116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6459372
• LogD (pH = 7.4): 3.5064893
• Log P: 3.6480699
• 摩尔折射率: 96.3911 cm^3
• 极化性: 32.66435 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.04
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6