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

• ChemBase编号: 476142
• 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)N(Cc1ccc(cc1)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1c(F)cccc1F)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H18F2N4O/c1-13-6-8-14(9-7-13)10-24(2)19(26)18-12-25(23-22-18)11-15-16(20)4-3-5-17(15)21/h3-9,12H,10-11H2,1-2H3
• InChIKey: HKSQHSIPDRGLAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9518442
• LogD (pH = 7.4): 3.9518442
• Log P: 3.9518442
• 摩尔折射率: 106.5174 cm^3
• 极化性: 34.881138 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 3.13
• LOG S: -4.39
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5