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

• ChemBase编号: 771436
• 分子式: C20H17N5OS
• 平均质量: 375.44688
• 单一同位素质量: 375.11538119
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C20H17N5OS/c26-20(17-13-25(24-23-17)16-9-5-2-6-10-16)21-12-11-19-22-18(14-27-19)15-7-3-1-4-8-15/h1-10,13-14H,11-12H2,(H,21,26)
• InChIKey: NZLXHVWRQRVRQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.633025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8648396
• LogD (pH = 7.4): 3.864853
• Log P: 3.864876
• 摩尔折射率: 104.9914 cm^3
• 极化性: 41.37006 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: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.83
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6