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

• ChemBase编号: 841367
• 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(CCC)C
• Canonical SMILES: CCCN(C(=O)Cn1c(nn(c1=O)c1ccccc1Cl)c1ccccc1)C
• InChI: InChI=1S/C20H21ClN4O2/c1-3-13-23(2)18(26)14-24-19(15-9-5-4-6-10-15)22-25(20(24)27)17-12-8-7-11-16(17)21/h4-12H,3,13-14H2,1-2H3
• InChIKey: DNQJHYYMPXIONO-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-propylacetamide
• IUPAC传统名: 2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-methyl-N-propylacetamide
• 别名: 2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-methyl-N-propylacetamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.209876
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0013943
• LogD (pH = 7.4): 4.0013943
• Log P: 4.0013943
• 摩尔折射率: 105.1847 cm^3
• 极化性: 40.06764 Å^3
• 极化表面积: 56.22 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.82
• 极化表面积: 60.13 Å^2