1-[(3,5-dimethylphenyl)methyl]-4-[2-(1H-pyrazol-1-yl)acetyl]piperazin-2-one

• ChemBase编号: 849729
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(C(=O)Cn2nccc2)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)Cn1cccn1
• InChI: InChI=1S/C18H22N4O2/c1-14-8-15(2)10-16(9-14)11-20-6-7-21(12-17(20)23)18(24)13-22-5-3-4-19-22/h3-5,8-10H,6-7,11-13H2,1-2H3
• InChIKey: LTPGCIUFZYXDJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.414701
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2175702
• LogD (pH = 7.4): 1.217681
• Log P: 1.2176825
• 摩尔折射率: 103.0878 cm^3
• 极化性: 34.84255 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.6
• LOG S: -2.95
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4