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

• ChemBase编号: 432868
• 分子式: C20H21ClN4O3
• 平均质量: 400.85874
• 单一同位素质量: 400.13021823
• SMILES: n1(c(=O)n(nc1Cc1ccccc1)c1ccc(cc1)Cl)CC(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)Cn1c(Cc2ccccc2)nn(c1=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H21ClN4O3/c1-23(11-12-26)19(27)14-24-18(13-15-5-3-2-4-6-15)22-25(20(24)28)17-9-7-16(21)8-10-17/h2-10,26H,11-14H2,1H3
• InChIKey: DPZOAHATOIXWMA-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-(2-hydroxyethyl)-N-methylacetamide
• IUPAC传统名: 2-[3-benzyl-1-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-N-(2-hydroxyethyl)-N-methylacetamide
• 别名: 2-[3-benzyl-1-(4-chlorophenyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-(2-hydroxyethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.482248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4121275
• LogD (pH = 7.4): 2.4121275
• Log P: 2.4121275
• 摩尔折射率: 106.2558 cm^3
• 极化性: 40.70754 Å^3
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.78
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 7