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

• ChemBase编号: 501362
• 分子式: C20H19ClN4O2
• 平均质量: 382.84346
• 单一同位素质量: 382.11965355
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1ccc(cc1)Cl)CC(=O)NC1CCC1
• Canonical SMILES: O=C(Cn1c(nn(c1=O)c1ccc(cc1)Cl)c1ccccc1)NC1CCC1
• InChI: InChI=1S/C20H19ClN4O2/c21-15-9-11-17(12-10-15)25-20(27)24(13-18(26)22-16-7-4-8-16)19(23-25)14-5-2-1-3-6-14/h1-3,5-6,9-12,16H,4,7-8,13H2,(H,22,26)
• InChIKey: QOJIKBJHCXDVQE-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-cyclobutylacetamide
• IUPAC传统名: 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-cyclobutylacetamide
• 别名: 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-cyclobutylacetamide

理论计算性质

JChem

• Acid pKa: 14.31707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8085213
• LogD (pH = 7.4): 3.8085213
• Log P: 3.8085213
• 摩尔折射率: 102.8276 cm^3
• 极化性: 39.326805 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.81
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 5