2-[5-oxo-3-phenyl-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 670885
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NCC=C)CCc1ccccc1
• Canonical SMILES: C=CCNC(=O)Cn1nc(n(c1=O)CCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-2-14-22-19(26)16-25-21(27)24(15-13-17-9-5-3-6-10-17)20(23-25)18-11-7-4-8-12-18/h2-12H,1,13-16H2,(H,22,26)
• InChIKey: DXDICTGZMDMSIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-oxo-3-phenyl-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[5-oxo-3-phenyl-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-[5-oxo-3-phenyl-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.04547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.380769
• LogD (pH = 7.4): 3.380769
• Log P: 3.380769
• 摩尔折射率: 104.9633 cm^3
• 极化性: 39.790043 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.29
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 8