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

• ChemBase编号: 390656
• 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(CCc1ccccc1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)N(CCc1ccccc1)C
• InChI: InChI=1S/C19H18F2N4O/c1-24(11-10-14-6-3-2-4-7-14)19(26)18-13-25(23-22-18)12-15-16(20)8-5-9-17(15)21/h2-9,13H,10-12H2,1H3
• InChIKey: IZVHDLYTLGUOLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-N-methyl-N-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-N-methyl-N-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,6-difluorobenzyl)-N-methyl-N-(2-phenylethyl)-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): 3.727084
• LogD (pH = 7.4): 3.7270842
• Log P: 3.7270842
• 摩尔折射率: 106.2312 cm^3
• 极化性: 34.95693 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.46
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6