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

• ChemBase编号: 756765
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)Cn2nc(cc2)C)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C19H24N4O2/c1-14-8-15(2)10-17(9-14)11-21-6-7-22(12-18(21)24)19(25)13-23-5-4-16(3)20-23/h4-5,8-10H,6-7,11-13H2,1-3H3
• InChIKey: NADBEYZKMBIDIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-[2-(3-methylpyrazol-1-yl)acetyl]piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-[(3-methyl-1H-pyrazol-1-yl)acetyl]-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): 1.3481671
• LogD (pH = 7.4): 1.3490415
• Log P: 1.3490527
• 摩尔折射率: 107.6793 cm^3
• 极化性: 36.60194 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: 2.06
• LOG S: -3.44
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4