1-(3-methyl-1H-pyrazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperazine

• ChemBase编号: 395457
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(C(=O)N2CCN(Cc3cc(ccc3)C)CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C17H22N4O/c1-13-4-3-5-15(10-13)12-20-6-8-21(9-7-20)17(22)16-11-14(2)18-19-16/h3-5,10-11H,6-9,12H2,1-2H3,(H,18,19)
• InChIKey: UJXZVZAYCNUJAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.845938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2790461
• LogD (pH = 7.4): 1.5861183
• Log P: 1.7118076
• 摩尔折射率: 88.7901 cm^3
• 极化性: 33.09812 Å^3
• 极化表面积: 52.23 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: 0.71
• LOG S: -1.98
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3