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

• ChemBase编号: 544232
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)c2cn(nc2)C(C)C)C(C(=O)N(CC1)Cc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(C(C1=O)C)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C20H26N4O2/c1-14(2)24-13-18(11-21-24)20(26)23-10-9-22(19(25)16(23)4)12-17-7-5-15(3)6-8-17/h5-8,11,13-14,16H,9-10,12H2,1-4H3
• InChIKey: GDMXPBGDMJPGTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.57885
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.225996
• LogD (pH = 7.4): 2.2260077
• Log P: 2.226008
• 摩尔折射率: 112.8795 cm^3
• 极化性: 38.308372 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: 1.33
• LOG S: -2.92
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4