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

• ChemBase编号: 844581
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCN(C(=O)C1)c1ccccc1)C)C
• InChI: InChI=1S/C19H24N4O2/c1-14(2)11-15-12-17(21(3)20-15)19(25)22-9-10-23(18(24)13-22)16-7-5-4-6-8-16/h4-8,12,14H,9-11,13H2,1-3H3
• InChIKey: LLZPBZHVYOSFMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.290286
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7873362
• LogD (pH = 7.4): 1.7874185
• Log P: 1.7874196
• 摩尔折射率: 107.5875 cm^3
• 极化性: 36.458622 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: 0.78
• LOG S: -2.35
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4