1-(5-methyl-1,3-diphenyl-1H-pyrazole-4-carbonyl)piperazine

• ChemBase编号: 344242
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(c(n(nc1c1ccccc1)c1ccccc1)C)C(=O)N1CCNCC1
• Canonical SMILES: O=C(c1c(nn(c1C)c1ccccc1)c1ccccc1)N1CCNCC1
• InChI: InChI=1S/C21H22N4O/c1-16-19(21(26)24-14-12-22-13-15-24)20(17-8-4-2-5-9-17)23-25(16)18-10-6-3-7-11-18/h2-11,22H,12-15H2,1H3
• InChIKey: UKMYDEVEIJOJJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1,3-diphenyl-1H-pyrazole-4-carbonyl)piperazine
• IUPAC传统名: 1-(5-methyl-1,3-diphenylpyrazole-4-carbonyl)piperazine
• 别名: 1-[(5-methyl-1,3-diphenyl-1H-pyrazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7797285
• LogD (pH = 7.4): 2.493645
• Log P: 3.0537653
• 摩尔折射率: 103.9608 cm^3
• 极化性: 41.179424 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.03
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3