2-[1-(2-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: 821893
• 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)c1c(Cl)cccc1)CC(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)Cn1c(nn(c1=O)c1ccccc1Cl)c1ccccc1
• InChI: InChI=1S/C19H17ClN4O2/c1-2-12-21-17(25)13-23-18(14-8-4-3-5-9-14)22-24(19(23)26)16-11-7-6-10-15(16)20/h2-11H,1,12-13H2,(H,21,25)
• InChIKey: ONRUSLVSQNJFPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-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-(2-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-[1-(2-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: 14.285156
• 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: 37.98591 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: 1.65
• LOG S: -3.3
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 6