2-methyl-4-(2-methylphenyl)-1-(3-propyl-1H-pyrazole-5-carbonyl)piperazine

• ChemBase编号: 846821
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C19H26N4O/c1-4-7-16-12-17(21-20-16)19(24)23-11-10-22(13-15(23)3)18-9-6-5-8-14(18)2/h5-6,8-9,12,15H,4,7,10-11,13H2,1-3H3,(H,20,21)
• InChIKey: SCYAAVZAKMVYMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.7631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4315379
• LogD (pH = 7.4): 3.438193
• Log P: 3.4401343
• 摩尔折射率: 98.3227 cm^3
• 极化性: 36.397633 Å^3
• 极化表面积: 52.23 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: 2
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4