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

• ChemBase编号: 747328
• 分子式: C18H16F2N4O2
• 平均质量: 358.3420464
• 单一同位素质量: 358.12413221
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C18H16F2N4O2/c1-26-13-7-5-12(6-8-13)9-21-18(25)17-11-24(23-22-17)10-14-15(19)3-2-4-16(14)20/h2-8,11H,9-10H2,1H3,(H,21,25)
• InChIKey: WZFJRGOEQALYMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.71767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0570753
• LogD (pH = 7.4): 3.0570571
• Log P: 3.0570755
• 摩尔折射率: 103.0427 cm^3
• 极化性: 33.851757 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.71
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5