2-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-5-(4-fluorophenyl)-2H-1,2,3,4-tetrazole

• ChemBase编号: 565866
• 分子式: C17H14FN7
• 平均质量: 335.3383632
• 单一同位素质量: 335.1294717
• SMILES: n1n(nnc1c1ccc(cc1)F)Cc1nc(n[nH]1)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)c1nnn(n1)Cc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H14FN7/c18-14-8-6-13(7-9-14)17-22-24-25(23-17)11-16-19-15(20-21-16)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20,21)
• InChIKey: RLEFQPMDJYFOSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-5-(4-fluorophenyl)-2H-1,2,3,4-tetrazole
• IUPAC传统名: 2-[(5-benzyl-2H-1,2,4-triazol-3-yl)methyl]-5-(4-fluorophenyl)-1,2,3,4-tetrazole
• 别名: 2-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-5-(4-fluorophenyl)-2H-tetrazole

理论计算性质

JChem

• Acid pKa: 8.023457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.213505
• LogD (pH = 7.4): 4.1250157
• Log P: 4.2148337
• 摩尔折射率: 115.0 cm^3
• 极化性: 33.967575 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.21
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5