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

• ChemBase编号: 714951
• 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(Cc3cc(ccc3)C)CC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCN(C(=O)C1)Cc1cccc(c1)C
• InChI: InChI=1S/C19H24N4O2/c1-3-9-23-17(7-8-20-23)19(25)22-11-10-21(18(24)14-22)13-16-6-4-5-15(2)12-16/h4-8,12H,3,9-11,13-14H2,1-2H3
• InChIKey: NNYUXCNTWTXRQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.40242
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6831785
• LogD (pH = 7.4): 1.683192
• Log P: 1.6831921
• 摩尔折射率: 108.3683 cm^3
• 极化性: 36.47142 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.4
• LOG S: -2.02
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5