4-[2-(4-benzyl-3-butyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetyl]piperazin-2-one

• ChemBase编号: 736040
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(c(=O)n(nc1CCCC)CC(=O)N1CC(=O)NCC1)Cc1ccccc1
• Canonical SMILES: CCCCc1nn(c(=O)n1Cc1ccccc1)CC(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C19H25N5O3/c1-2-3-9-16-21-24(14-18(26)22-11-10-20-17(25)13-22)19(27)23(16)12-15-7-5-4-6-8-15/h4-8H,2-3,9-14H2,1H3,(H,20,25)
• InChIKey: LSPAQOQCJPADOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-benzyl-3-butyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetyl]piperazin-2-one
• IUPAC传统名: 4-[2-(4-benzyl-3-butyl-5-oxo-1,2,4-triazol-1-yl)acetyl]piperazin-2-one
• 别名: 4-[(4-benzyl-3-butyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.725702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0432247
• LogD (pH = 7.4): 1.0432245
• Log P: 1.0432247
• 摩尔折射率: 99.9352 cm^3
• 极化性: 38.338455 Å^3
• 极化表面积: 85.32 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: -0.95
• LOG S: -2.41
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 7