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

• ChemBase编号: 471658
• 分子式: C15H13F2N5OS
• 平均质量: 349.3584264
• 单一同位素质量: 349.0808875
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NCCc1ncsc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)NCCc1cscn1
• InChI: InChI=1S/C15H13F2N5OS/c16-12-2-1-3-13(17)11(12)6-22-7-14(20-21-22)15(23)18-5-4-10-8-24-9-19-10/h1-3,7-9H,4-6H2,(H,18,23)
• InChIKey: CJYGYOSHXKOITK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.717548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.191735
• LogD (pH = 7.4): 2.192002
• Log P: 2.1920242
• 摩尔折射率: 95.9651 cm^3
• 极化性: 31.079811 Å^3
• 极化表面积: 72.7 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: 1.21
• LOG S: -4.7
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6