1-(2-phenylethyl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 469986
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCc1ccccc1)Cn1cncn1
• InChI: InChI=1S/C16H19N7O/c1-13(9-23-12-17-11-18-23)19-16(24)15-10-22(21-20-15)8-7-14-5-3-2-4-6-14/h2-6,10-13H,7-9H2,1H3,(H,19,24)
• InChIKey: YGQWOVIGEGDSJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.825214
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.452929
• LogD (pH = 7.4): 1.4531499
• Log P: 1.4531673
• 摩尔折射率: 112.8744 cm^3
• 极化性: 33.302193 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.98
• LOG S: -3.92
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7