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

• ChemBase编号: 746888
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: n1(c(=O)n(nc1CCC)c1ccc(cc1)Cl)CC(=O)N(C1CC1)CCC
• Canonical SMILES: CCCc1nn(c(=O)n1CC(=O)N(C1CC1)CCC)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H25ClN4O2/c1-3-5-17-21-24(16-8-6-14(20)7-9-16)19(26)23(17)13-18(25)22(12-4-2)15-10-11-15/h6-9,15H,3-5,10-13H2,1-2H3
• InChIKey: YDMMXFCBBWHJCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.757889
• Log P: 3.757889
• 摩尔折射率: 100.9533 cm^3
• 极化性: 38.965656 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 16.155426
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.757889

Provided by Chembridge

• Log P: 4.09
• LOG S: -5.44
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 0