4-[4-({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}methyl)piperazin-1-yl]phenol

• ChemBase编号: 493133
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: n1(nc(cc1C)C)Cc1ccc(CN2CCN(c3ccc(cc3)O)CC2)cc1
• Canonical SMILES: Oc1ccc(cc1)N1CCN(CC1)Cc1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C23H28N4O/c1-18-15-19(2)27(24-18)17-21-5-3-20(4-6-21)16-25-11-13-26(14-12-25)22-7-9-23(28)10-8-22/h3-10,15,28H,11-14,16-17H2,1-2H3
• InChIKey: AXDAWBYWLKYKJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}methyl)piperazin-1-yl]phenol
• IUPAC传统名: 4-[4-({4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}methyl)piperazin-1-yl]phenol
• 别名: 4-(4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzyl}-1-piperazinyl)phenol

理论计算性质

JChem

• Acid pKa: 10.300831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3691581
• LogD (pH = 7.4): 3.134549
• Log P: 3.8325818
• 摩尔折射率: 126.3874 cm^3
• 极化性: 43.367462 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: 3.07
• LOG S: -5.08
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5