N-[(2,5-difluorophenyl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 548182
• 分子式: C15H11F2N5O
• 平均质量: 315.2775464
• 单一同位素质量: 315.09316644
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCc2c(ccc(c2)F)F)cccc1
• Canonical SMILES: Fc1ccc(c(c1)CNC(=O)c1ccccc1c1nnn[nH]1)F
• InChI: InChI=1S/C15H11F2N5O/c16-10-5-6-13(17)9(7-10)8-18-15(23)12-4-2-1-3-11(12)14-19-21-22-20-14/h1-7H,8H2,(H,18,23)(H,19,20,21,22)
• InChIKey: WYUGUIYRRJFPGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-difluorophenyl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-[(2,5-difluorophenyl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-(2,5-difluorobenzyl)-2-(1H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 4.134111
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1490716
• LogD (pH = 7.4): 0.7355452
• Log P: 2.3379993
• 摩尔折射率: 92.4407 cm^3
• 极化性: 29.365183 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.2
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4