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

• ChemBase编号: 649461
• 分子式: C19H17ClN4O2
• 平均质量: 368.81688
• 单一同位素质量: 368.10400348
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1ccc(cc1)Cl)CC(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)Cn1c(nn(c1=O)c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C19H17ClN4O2/c1-2-12-21-17(25)13-23-18(14-6-4-3-5-7-14)22-24(19(23)26)16-10-8-15(20)9-11-16/h2-11H,1,12-13H2,(H,21,25)
• InChIKey: RREADEFCGOXSSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.278676
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.629638
• LogD (pH = 7.4): 3.6296377
• Log P: 3.629638
• 摩尔折射率: 100.1781 cm^3
• 极化性: 37.966415 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.67
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 6