4-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1-(2-phenylethyl)piperazin-2-one

• ChemBase编号: 727735
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(nn(c1)CCO)C)CN1CC(=O)N(CCc2ccccc2)CC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCN(C(=O)C1)CCc1ccccc1)C
• InChI: InChI=1S/C19H26N4O2/c1-16-18(14-23(20-16)11-12-24)13-21-9-10-22(19(25)15-21)8-7-17-5-3-2-4-6-17/h2-6,14,24H,7-13,15H2,1H3
• InChIKey: TWUZLGJNMSBZGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1-(2-phenylethyl)piperazin-2-one
• IUPAC传统名: 4-{[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}-1-(2-phenylethyl)piperazin-2-one
• 别名: 4-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1-(2-phenylethyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27268043
• LogD (pH = 7.4): 0.7331903
• Log P: 0.743773
• 摩尔折射率: 109.4867 cm^3
• 极化性: 37.606995 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 0.81
• LOG S: -2.39
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7