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

• ChemBase编号: 765113
• 分子式: C14H16F2N4OS
• 平均质量: 326.3648464
• 单一同位素质量: 326.10128859
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C14H16F2N4OS/c1-22-7-3-6-17-14(21)13-9-20(19-18-13)8-10-11(15)4-2-5-12(10)16/h2,4-5,9H,3,6-8H2,1H3,(H,17,21)
• InChIKey: SJABZDQLEYULJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4985096
• LogD (pH = 7.4): 2.4984918
• Log P: 2.4985101
• 摩尔折射率: 93.8042 cm^3
• 极化性: 30.356441 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -4.76
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6