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

• ChemBase编号: 732177
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1ccc(cc1)OC)CC(=O)NC1CCC1
• Canonical SMILES: COc1ccc(cc1)n1nc(n(c1=O)CC(=O)NC1CCC1)c1ccccc1
• InChI: InChI=1S/C21H22N4O3/c1-28-18-12-10-17(11-13-18)25-21(27)24(14-19(26)22-16-8-5-9-16)20(23-25)15-6-3-2-4-7-15/h2-4,6-7,10-13,16H,5,8-9,14H2,1H3,(H,22,26)
• InChIKey: KOKZQBLDCOKGRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide
• IUPAC传统名: N-cyclobutyl-2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]acetamide
• 别名: N-cyclobutyl-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: 14.702797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0468054
• LogD (pH = 7.4): 3.0468054
• Log P: 3.0468054
• 摩尔折射率: 104.486 cm^3
• 极化性: 39.96758 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.28
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 6