2-(3-methyl-4-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 595312
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(c(nn(c1)CCO)C)CN1[C@H](CN(CC1)C)c1ccccc1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCN(C[C@@H]1c1ccccc1)C)C
• InChI: InChI=1S/C18H26N4O/c1-15-17(13-22(19-15)10-11-23)12-21-9-8-20(2)14-18(21)16-6-4-3-5-7-16/h3-7,13,18,23H,8-12,14H2,1-2H3/t18-/m1/s1
• InChIKey: HVLFHBNLJVAJCU-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-4-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3-methyl-4-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}pyrazol-1-yl)ethanol
• 别名: 2-(3-methyl-4-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}-1H-pyrazol-1-yl)ethanol

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): -1.1390948
• LogD (pH = 7.4): 0.6331452
• Log P: 1.4151306
• 摩尔折射率: 104.7208 cm^3
• 极化性: 36.085922 Å^3
• 极化表面积: 44.53 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: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -0.71
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5