4-benzyl-2-(hydroxymethyl)-N-(1-methyl-1H-pyrazol-4-yl)piperazine-1-carboxamide

• ChemBase编号: 613380
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: C(=O)(N1C(CN(CC1)Cc1ccccc1)CO)Nc1cn(nc1)C
• Canonical SMILES: OCC1CN(CCN1C(=O)Nc1cnn(c1)C)Cc1ccccc1
• InChI: InChI=1S/C17H23N5O2/c1-20-11-15(9-18-20)19-17(24)22-8-7-21(12-16(22)13-23)10-14-5-3-2-4-6-14/h2-6,9,11,16,23H,7-8,10,12-13H2,1H3,(H,19,24)
• InChIKey: XQFLEYPOZDRGFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-2-(hydroxymethyl)-N-(1-methyl-1H-pyrazol-4-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-benzyl-2-(hydroxymethyl)-N-(1-methylpyrazol-4-yl)piperazine-1-carboxamide
• 别名: 4-benzyl-2-(hydroxymethyl)-N-(1-methyl-1H-pyrazol-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.284301
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.72841513
• LogD (pH = 7.4): 0.5723185
• Log P: 0.6938806
• 摩尔折射率: 104.9197 cm^3
• 极化性: 35.140682 Å^3
• 极化表面积: 73.63 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: 4
• 质子供体: 2
• Log P: -0.02
• LOG S: -2.9
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 4