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

• ChemBase编号: 412714
• 分子式: C10H8FN7
• 平均质量: 245.2158232
• 单一同位素质量: 245.08252151
• SMILES: n1(c(nnc1)Cc1nnn[nH]1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1cnnc1Cc1nnn[nH]1
• InChI: InChI=1S/C10H8FN7/c11-7-3-1-2-4-8(7)18-6-12-15-10(18)5-9-13-16-17-14-9/h1-4,6H,5H2,(H,13,14,16,17)
• InChIKey: DICTZJUCVTZMKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.5590334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3948318
• LogD (pH = 7.4): -1.0780885
• Log P: 0.50939983
• 摩尔折射率: 75.3394 cm^3
• 极化性: 22.719954 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -1.54
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 3