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

• ChemBase编号: 397443
• 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)N(Cc1nccs1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1c(F)cccc1F)Cc1nccs1
• InChI: InChI=1S/C15H13F2N5OS/c1-21(9-14-18-5-6-24-14)15(23)13-8-22(20-19-13)7-10-11(16)3-2-4-12(10)17/h2-6,8H,7,9H2,1H3
• InChIKey: PZKQIOAXAKPNSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.1701884
• LogD (pH = 7.4): 2.1703796
• Log P: 2.170382
• 摩尔折射率: 96.0116 cm^3
• 极化性: 31.081175 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 0.98
• LOG S: -3.16
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5