4-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]piperazine-2-carboxylic acid

• ChemBase编号: 601880
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccccc1)CN1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)Cc1cn(nc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c26-21(27)19-15-24(12-11-22-19)13-17-14-25(18-9-5-2-6-10-18)23-20(17)16-7-3-1-4-8-16/h1-10,14,19,22H,11-13,15H2,(H,26,27)
• InChIKey: QOEMGYWPLMFRFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[(1,3-diphenylpyrazol-4-yl)methyl]piperazine-2-carboxylic acid
• 别名: 4-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2888184
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6715731
• LogD (pH = 7.4): 0.67327523
• Log P: 0.6758901
• 摩尔折射率: 104.3119 cm^3
• 极化性: 42.272106 Å^3
• 极化表面积: 70.39 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: 5
• 质子供体: 2
• Log P: 2.93
• LOG S: -6.42
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5