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

• ChemBase编号: 593552
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1ccc(cc1)OC)CC(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)Cn1c(nn(c1=O)c1ccc(cc1)OC)c1ccccc1
• InChI: InChI=1S/C20H20N4O3/c1-3-13-21-18(25)14-23-19(15-7-5-4-6-8-15)22-24(20(23)26)16-9-11-17(27-2)12-10-16/h3-12H,1,13-14H2,2H3,(H,21,25)
• InChIKey: RDRCAYUUJLEMHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.675857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8679218
• LogD (pH = 7.4): 2.8679218
• Log P: 2.8679218
• 摩尔折射率: 101.8365 cm^3
• 极化性: 38.60909 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.47
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 7