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

• ChemBase编号: 669961
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(cc(c3)C)C)CC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C20H26N4O2/c1-4-5-18-17(11-21-22-18)20(26)24-7-6-23(19(25)13-24)12-16-9-14(2)8-15(3)10-16/h8-11H,4-7,12-13H2,1-3H3,(H,21,22)
• InChIKey: GQMOVUCDOOJBJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.414905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5499313
• LogD (pH = 7.4): 2.5500371
• Log P: 2.5500808
• 摩尔折射率: 102.8628 cm^3
• 极化性: 38.23267 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.57
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5