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

• ChemBase编号: 860430
• 分子式: C19H18F2N4O
• 平均质量: 356.3692264
• 单一同位素质量: 356.14486766
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NCCc1ccc(cc1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)NCCc1ccc(cc1)C
• InChI: InChI=1S/C19H18F2N4O/c1-13-5-7-14(8-6-13)9-10-22-19(26)18-12-25(24-23-18)11-15-16(20)3-2-4-17(15)21/h2-8,12H,9-11H2,1H3,(H,22,26)
• InChIKey: JCUGZAZWWYOABM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.718294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.016829
• LogD (pH = 7.4): 4.016811
• Log P: 4.0168295
• 摩尔折射率: 106.3757 cm^3
• 极化性: 34.883224 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -5.75
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6