N,N-diethyl-1-phenyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 376428
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1ccccc1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nc(nn1c1ccccc1)CCc1ccccc1)CC
• InChI: InChI=1S/C21H24N4O/c1-3-24(4-2)21(26)20-22-19(16-15-17-11-7-5-8-12-17)23-25(20)18-13-9-6-10-14-18/h5-14H,3-4,15-16H2,1-2H3
• InChIKey: KSGGASQRGSGSFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-phenyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N,N-diethyl-2-phenyl-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide
• 别名: N,N-diethyl-1-phenyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4058914
• LogD (pH = 7.4): 4.4058914
• Log P: 4.4058914
• 摩尔折射率: 105.3873 cm^3
• 极化性: 39.865322 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 4.49
• LOG S: -5.58
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7