N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 638883
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)NC(c1nc([nH]n1)C)C
• Canonical SMILES: O=C(c1nnn(c1)C/C=C/c1ccccc1)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C17H19N7O/c1-12(16-19-13(2)20-22-16)18-17(25)15-11-24(23-21-15)10-6-9-14-7-4-3-5-8-14/h3-9,11-12H,10H2,1-2H3,(H,18,25)(H,19,20,22)/b9-6+
• InChIKey: JOCWLQCXJOOJFU-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.025733
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2388997
• LogD (pH = 7.4): 2.2294383
• Log P: 2.2393131
• 摩尔折射率: 107.7721 cm^3
• 极化性: 35.037037 Å^3
• 极化表面积: 101.38 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: 2
• Log P: 0.43
• LOG S: -2.03
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6