4-methyl-2-phenyl-1-(3-phenyl-1H-pyrazole-4-carbonyl)piperazine

• ChemBase编号: 699524
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(C(=O)N2C(CN(CC2)C)c2ccccc2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CN1CCN(C(C1)c1ccccc1)C(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H22N4O/c1-24-12-13-25(19(15-24)16-8-4-2-5-9-16)21(26)18-14-22-23-20(18)17-10-6-3-7-11-17/h2-11,14,19H,12-13,15H2,1H3,(H,22,23)
• InChIKey: UNBRLQWBUFADJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-phenyl-1-(3-phenyl-1H-pyrazole-4-carbonyl)piperazine
• IUPAC传统名: 4-methyl-2-phenyl-1-(3-phenyl-1H-pyrazole-4-carbonyl)piperazine
• 别名: 4-methyl-2-phenyl-1-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• Acid pKa: 10.74978
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7796515
• LogD (pH = 7.4): 3.1081395
• Log P: 3.2398577
• 摩尔折射率: 103.7143 cm^3
• 极化性: 40.559654 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.58
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3