4-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperazine-1-carbaldehyde

• ChemBase编号: 327834
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN1CCN(C=O)CC1
• Canonical SMILES: O=CN1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H22N4O/c26-16-25-12-10-24(11-13-25)15-20-14-22-23-21(20)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-9,14,16H,10-13,15H2,(H,22,23)
• InChIKey: KXRYZTHUJIZGKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperazine-1-carbaldehyde
• IUPAC传统名: 4-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperazine-1-carbaldehyde
• 别名: 4-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-1-piperazinecarbaldehyde

理论计算性质

JChem

• Acid pKa: 14.473445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.507178
• LogD (pH = 7.4): 2.8042197
• Log P: 2.9244428
• 摩尔折射率: 104.0193 cm^3
• 极化性: 42.18252 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -2.22
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4