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

• ChemBase编号: 656858
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(C(=O)N2C(C(=O)N(Cc3cc(ccc3)C)CC2)C)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(C(=O)C1C)Cc1cccc(c1)C)CC(C)C
• InChI: InChI=1S/C23H32N4O2/c1-6-27-21(14-20(24-27)12-16(2)3)23(29)26-11-10-25(22(28)18(26)5)15-19-9-7-8-17(4)13-19/h7-9,13-14,16,18H,6,10-12,15H2,1-5H3
• InChIKey: OWSWRIIPBWVIFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.577005
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2928503
• LogD (pH = 7.4): 3.2929268
• Log P: 3.2929277
• 摩尔折射率: 126.7062 cm^3
• 极化性: 43.74989 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 2.23
• LOG S: -4.0
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6