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

• ChemBase编号: 785112
• 分子式: C20H21ClN4O2
• 平均质量: 384.85934
• 单一同位素质量: 384.13530361
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1c(Cl)cccc1)CC(=O)N(C(C)C)C
• Canonical SMILES: CC(N(C(=O)Cn1c(nn(c1=O)c1ccccc1Cl)c1ccccc1)C)C
• InChI: InChI=1S/C20H21ClN4O2/c1-14(2)23(3)18(26)13-24-19(15-9-5-4-6-10-15)22-25(20(24)27)17-12-8-7-11-16(17)21/h4-12,14H,13H2,1-3H3
• InChIKey: CTXBHHGLCHWXRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-methyl-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-isopropyl-N-methylacetamide
• 别名: 2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-isopropyl-N-methylacetamide

理论计算性质

JChem

• 摩尔折射率: 105.0795 cm^3
• 极化性: 40.06764 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.18186
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.895447
• LogD (pH = 7.4): 3.895447
• Log P: 3.895447

Provided by Chembridge

• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.66