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

• ChemBase编号: 695220
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(C(=O)N2C(C(=O)N(Cc3cc(ccc3)C)CC2)C)[nH]nc(c1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C18H22N4O2/c1-12-5-4-6-15(9-12)11-21-7-8-22(14(3)17(21)23)18(24)16-10-13(2)19-20-16/h4-6,9-10,14H,7-8,11H2,1-3H3,(H,19,20)
• InChIKey: IERMMKGDFDNPQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.833682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3801395
• LogD (pH = 7.4): 1.3787602
• Log P: 1.3803202
• 摩尔折射率: 92.9651 cm^3
• 极化性: 34.634083 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 2.8
• LOG S: -3.97
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3