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

• ChemBase编号: 343896
• 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(Cc3cc(ccc3)C)CC2)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCN(C(=O)C1C)Cc1cccc(c1)C)C
• InChI: InChI=1S/C21H28N4O2/c1-5-9-24-14-19(16(3)22-24)21(27)25-11-10-23(20(26)17(25)4)13-18-8-6-7-15(2)12-18/h6-8,12,14,17H,5,9-11,13H2,1-4H3
• InChIKey: ONXIJCSZPXECCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.578842
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4631922
• LogD (pH = 7.4): 2.4633238
• Log P: 2.4633255
• 摩尔折射率: 117.5762 cm^3
• 极化性: 40.06865 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.57
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5