2-[1-(3-phenylpropyl)-4-(1H-pyrazole-3-carbonyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 538727
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)c2n[nH]cc2)CC(N(CC1)CCCc1ccccc1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C19H26N4O2/c24-14-9-17-15-23(19(25)18-8-10-20-21-18)13-12-22(17)11-4-7-16-5-2-1-3-6-16/h1-3,5-6,8,10,17,24H,4,7,9,11-15H2,(H,20,21)
• InChIKey: QNPKNRAGODRBCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-phenylpropyl)-4-(1H-pyrazole-3-carbonyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(3-phenylpropyl)-4-(1H-pyrazole-3-carbonyl)piperazin-2-yl]ethanol
• 别名: 2-[1-(3-phenylpropyl)-4-(1H-pyrazol-3-ylcarbonyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 10.310378
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2383369
• LogD (pH = 7.4): 1.3733861
• Log P: 1.69572
• 摩尔折射率: 99.0918 cm^3
• 极化性: 37.48972 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.21
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 7