4-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 609280
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1(C(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)C)ncc(c1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)C(n1ncc(c1)C)C
• InChI: InChI=1S/C18H22N4O2/c1-13-4-6-16(7-5-13)21-9-8-20(12-17(21)23)18(24)15(3)22-11-14(2)10-19-22/h4-7,10-11,15H,8-9,12H2,1-3H3
• InChIKey: NKSZXBCJMHAYAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 1-(4-methylphenyl)-4-[2-(4-methylpyrazol-1-yl)propanoyl]piperazin-2-one
• 别名: 1-(4-methylphenyl)-4-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.3037195
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7198359
• LogD (pH = 7.4): 1.7199309
• Log P: 1.7199321
• 摩尔折射率: 102.7467 cm^3
• 极化性: 34.83208 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.27
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3