3-methyl-4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1-phenylpiperazin-2-one

• ChemBase编号: 721960
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)c2ccccc2)C)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCN(C(=O)C1C)c1ccccc1)C)C
• InChI: InChI=1S/C20H26N4O2/c1-14(2)12-16-13-18(22(4)21-16)20(26)23-10-11-24(19(25)15(23)3)17-8-6-5-7-9-17/h5-9,13-15H,10-12H2,1-4H3
• InChIKey: MISXAXLQWSQYMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 3-methyl-4-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-1-phenylpiperazin-2-one
• 别名: 4-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-methyl-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.306217
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3561008
• LogD (pH = 7.4): 2.3561828
• Log P: 2.3561838
• 摩尔折射率: 112.0814 cm^3
• 极化性: 38.297318 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.27
• LOG S: -2.87
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4