N-[(2,6-difluoro-3-methylphenyl)methyl]-1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 853230
• 分子式: C18H15F3N4O
• 平均质量: 360.3331096
• 单一同位素质量: 360.11979578
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCc1c(c(ccc1F)C)F
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NCc1c(F)ccc(c1F)C
• InChI: InChI=1S/C18H15F3N4O/c1-11-6-7-15(20)13(17(11)21)8-22-18(26)16-10-25(24-23-16)9-12-4-2-3-5-14(12)19/h2-7,10H,8-9H2,1H3,(H,22,26)
• InChIKey: OPHOXEHJOFYFAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methylphenyl)methyl]-1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(2,6-difluoro-3-methylphenyl)methyl]-1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-(2,6-difluoro-3-methylbenzyl)-1-(2-fluorobenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.159675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8708692
• LogD (pH = 7.4): 3.8708034
• Log P: 3.87087
• 摩尔折射率: 101.8371 cm^3
• 极化性: 32.82357 Å^3
• 极化表面积: 59.81 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: 3.38
• LOG S: -5.57
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5