2-{2-[1-(4-chlorophenyl)-5-oxo-3-propyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamido}-N-methylpropanamide

• ChemBase编号: 781702
• 分子式: C17H22ClN5O3
• 平均质量: 379.84128
• 单一同位素质量: 379.14111727
• SMILES: n1(c(=O)n(nc1CCC)c1ccc(cc1)Cl)CC(=O)NC(C(=O)NC)C
• Canonical SMILES: CCCc1nn(c(=O)n1CC(=O)NC(C(=O)NC)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H22ClN5O3/c1-4-5-14-21-23(13-8-6-12(18)7-9-13)17(26)22(14)10-15(24)20-11(2)16(25)19-3/h6-9,11H,4-5,10H2,1-3H3,(H,19,25)(H,20,24)
• InChIKey: CXAMKEGOEOEMJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(4-chlorophenyl)-5-oxo-3-propyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamido}-N-methylpropanamide
• IUPAC传统名: 2-{2-[1-(4-chlorophenyl)-5-oxo-3-propyl-1,2,4-triazol-4-yl]acetamido}-N-methylpropanamide
• 别名: N~2~-{[1-(4-chlorophenyl)-5-oxo-3-propyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]acetyl}-N~1~-methylalaninamide

理论计算性质

JChem

• Acid pKa: 11.710285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6527989
• LogD (pH = 7.4): 1.6527803
• Log P: 1.6527991
• 摩尔折射率: 96.8702 cm^3
• 极化性: 37.28914 Å^3
• 极化表面积: 94.11 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: 2
• Log P: 2.52
• LOG S: -4.12
• 极化表面积: 98.02 Å^2
• 可自由旋转的化学键: 7