5-butyl-4-(3-methyl-1H-pyrazole-5-carbonyl)-1-(3-phenylphenyl)piperazin-2-one

• ChemBase编号: 454868
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: c1(C(=O)N2CC(=O)N(CC2CCCC)c2cc(c3ccccc3)ccc2)[nH]nc(c1)C
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)c1[nH]nc(c1)C)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C25H28N4O2/c1-3-4-12-22-16-28(21-13-8-11-20(15-21)19-9-6-5-7-10-19)24(30)17-29(22)25(31)23-14-18(2)26-27-23/h5-11,13-15,22H,3-4,12,16-17H2,1-2H3,(H,26,27)
• InChIKey: AJFGVKXXIDWJCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-4-(3-methyl-1H-pyrazole-5-carbonyl)-1-(3-phenylphenyl)piperazin-2-one
• IUPAC传统名: 5-butyl-4-(5-methyl-2H-pyrazole-3-carbonyl)-1-(3-phenylphenyl)piperazin-2-one
• 别名: 1-(3-biphenylyl)-5-butyl-4-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.833363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7068994
• LogD (pH = 7.4): 3.705519
• Log P: 3.70708
• 摩尔折射率: 121.876 cm^3
• 极化性: 47.485992 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -5.11
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6