1-(3,5-dimethylphenyl)-4-(3-propyl-1H-pyrazole-5-carbonyl)piperazin-2-one

• ChemBase编号: 408108
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)N2CC(=O)N(c3cc(cc(c3)C)C)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C19H24N4O2/c1-4-5-15-11-17(21-20-15)19(25)22-6-7-23(18(24)12-22)16-9-13(2)8-14(3)10-16/h8-11H,4-7,12H2,1-3H3,(H,20,21)
• InChIKey: JNKNMKNEORGFFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-(3-propyl-1H-pyrazole-5-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-(5-propyl-2H-pyrazole-3-carbonyl)piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.758642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4034238
• LogD (pH = 7.4): 2.4017146
• Log P: 2.403567
• 摩尔折射率: 97.9053 cm^3
• 极化性: 36.3861 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.96
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4