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

• ChemBase编号: 718554
• 分子式: C21H21ClN4O2
• 平均质量: 396.87004
• 单一同位素质量: 396.13530361
• SMILES: n1(c(=O)n(nc1Cc1ccccc1)c1ccc(cc1)Cl)CC(=O)NC1CCC1
• Canonical SMILES: Clc1ccc(cc1)n1nc(n(c1=O)CC(=O)NC1CCC1)Cc1ccccc1
• InChI: InChI=1S/C21H21ClN4O2/c22-16-9-11-18(12-10-16)26-21(28)25(14-20(27)23-17-7-4-8-17)19(24-26)13-15-5-2-1-3-6-15/h1-3,5-6,9-12,17H,4,7-8,13-14H2,(H,23,27)
• InChIKey: AAVSBIBLTCFASG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-benzyl-1-(4-chlorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-cyclobutylacetamide
• IUPAC传统名: 2-[3-benzyl-1-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-N-cyclobutylacetamide
• 别名: 2-[3-benzyl-1-(4-chlorophenyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-cyclobutylacetamide

理论计算性质

JChem

• Acid pKa: 14.507615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7886865
• LogD (pH = 7.4): 3.7886865
• Log P: 3.7886865
• 摩尔折射率: 106.879 cm^3
• 极化性: 41.17723 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: 4.06
• LOG S: -5.56
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 6