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

• ChemBase编号: 769159
• 分子式: C14H14N6O
• 平均质量: 282.30056
• 单一同位素质量: 282.1229091
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C14H14N6O/c21-14(16-7-6-11-8-15-10-17-11)13-9-20(19-18-13)12-4-2-1-3-5-12/h1-5,8-10H,6-7H2,(H,15,17)(H,16,21)
• InChIKey: OSRZQPJONRXYLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.618879
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27374414
• LogD (pH = 7.4): 1.0107939
• Log P: 1.0628428
• 摩尔折射率: 78.1244 cm^3
• 极化性: 29.468824 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 0.08
• LOG S: -2.64
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5