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

• ChemBase编号: 734556
• 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)NCc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CNC(=O)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C15H13F2N5OS/c1-9-19-10(8-24-9)5-18-15(23)14-7-22(21-20-14)6-11-12(16)3-2-4-13(11)17/h2-4,7-8H,5-6H2,1H3,(H,18,23)
• InChIKey: CIUMFDPJMVKLCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.516354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.077082
• LogD (pH = 7.4): 2.0780342
• Log P: 2.0780761
• 摩尔折射率: 95.7064 cm^3
• 极化性: 31.004078 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -4.68
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5