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

• ChemBase编号: 469820
• 分子式: C20H22ClN5O2
• 平均质量: 399.87398
• 单一同位素质量: 399.14620265
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1ccc(cc1)Cl)CC(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)Cn1c(nn(c1=O)c1ccc(cc1)Cl)c1ccccc1)C
• InChI: InChI=1S/C20H22ClN5O2/c1-24(2)13-12-22-18(27)14-25-19(15-6-4-3-5-7-15)23-26(20(25)28)17-10-8-16(21)9-11-17/h3-11H,12-14H2,1-2H3,(H,22,27)
• InChIKey: NIVRSJOVXVYAKY-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-[2-(dimethylamino)ethyl]acetamide
• IUPAC传统名: 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]acetamide
• 别名: 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.480017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.028910128
• LogD (pH = 7.4): 1.7774074
• Log P: 2.9170325
• 摩尔折射率: 109.0345 cm^3
• 极化性: 41.577126 Å^3
• 极化表面积: 68.25 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: 1.35
• LOG S: -3.27
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 7