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

• ChemBase编号: 438945
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)Cc2ccc(cc2)C)C)n(nc(c1)C(C)C)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(C(C1=O)C)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C21H28N4O2/c1-14(2)18-12-19(23(5)22-18)21(27)25-11-10-24(20(26)16(25)4)13-17-8-6-15(3)7-9-17/h6-9,12,14,16H,10-11,13H2,1-5H3
• InChIKey: YPLATYLMQLMOGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.577007
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.747446
• LogD (pH = 7.4): 2.7475173
• Log P: 2.7475183
• 摩尔折射率: 117.3825 cm^3
• 极化性: 40.069565 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: 1.17
• LOG S: -2.89
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4