1-[(2,6-difluorophenyl)methyl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 768993
• 分子式: C12H10F2N8O
• 平均质量: 320.2576064
• 单一同位素质量: 320.09456342
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NCc1nnn[nH]1
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)NCc1nnn[nH]1
• InChI: InChI=1S/C12H10F2N8O/c13-8-2-1-3-9(14)7(8)5-22-6-10(16-21-22)12(23)15-4-11-17-19-20-18-11/h1-3,6H,4-5H2,(H,15,23)(H,17,18,19,20)
• InChIKey: QFYLDKDGVPWEED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,6-difluorobenzyl)-N-(1H-tetrazol-5-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 4.113039
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.65769714
• LogD (pH = 7.4): -1.0592042
• Log P: 0.5437031
• 摩尔折射率: 88.1671 cm^3
• 极化性: 26.684835 Å^3
• 极化表面积: 114.27 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: 6
• 质子供体: 2
• Log P: -0.81
• LOG S: -2.15
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 5