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

• ChemBase编号: 640673
• 分子式: C20H16FN5OS
• 平均质量: 393.4373432
• 单一同位素质量: 393.10595938
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCc1nc(sc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NCc1csc(n1)c1ccccc1
• InChI: InChI=1S/C20H16FN5OS/c21-17-9-5-4-8-15(17)11-26-12-18(24-25-26)19(27)22-10-16-13-28-20(23-16)14-6-2-1-3-7-14/h1-9,12-13H,10-11H2,(H,22,27)
• InChIKey: RKRGVNFJTQGVGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.508137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8369703
• LogD (pH = 7.4): 3.8370485
• Log P: 3.8370798
• 摩尔折射率: 126.1509 cm^3
• 极化性: 39.62788 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: 3.04
• LOG S: -5.79
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6