1-benzoyl-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazine

• ChemBase编号: 411391
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c(n(nc1)CCC)C)CN1CCN(C(=O)c2ccccc2)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-3-9-23-16(2)18(14-20-23)15-21-10-12-22(13-11-21)19(24)17-7-5-4-6-8-17/h4-8,14H,3,9-13,15H2,1-2H3
• InChIKey: HDPIXCLFWLFXCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzoyl-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-benzoyl-4-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperazine
• 别名: 1-benzoyl-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4682393
• LogD (pH = 7.4): 2.314806
• Log P: 2.3495827
• 摩尔折射率: 108.9182 cm^3
• 极化性: 36.77091 Å^3
• 极化表面积: 41.37 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: 2.45
• LOG S: -3.67
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5