[(2-fluorophenyl)methyl](methyl){[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl}amine

• ChemBase编号: 716723
• 分子式: C15H19FN4O
• 平均质量: 290.3359632
• 单一同位素质量: 290.15428947
• SMILES: n1c(n[nH]c1CN(Cc1c(F)cccc1)C)C1COCC1
• Canonical SMILES: CN(Cc1[nH]nc(n1)C1COCC1)Cc1ccccc1F
• InChI: InChI=1S/C15H19FN4O/c1-20(8-11-4-2-3-5-13(11)16)9-14-17-15(19-18-14)12-6-7-21-10-12/h2-5,12H,6-10H2,1H3,(H,17,18,19)
• InChIKey: RYIKLXFMMXVKJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluorophenyl)methyl](methyl){[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl}amine
• IUPAC传统名: [(2-fluorophenyl)methyl](methyl){[5-(oxolan-3-yl)-2H-1,2,4-triazol-3-yl]methyl}amine
• 别名: (2-fluorobenzyl)methyl{[3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 8.909176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9402844
• LogD (pH = 7.4): 2.1344411
• Log P: 2.1507
• 摩尔折射率: 80.2383 cm^3
• 极化性: 29.824392 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -1.52
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5