3-butyl-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-1-methylpiperazin-2-one

• ChemBase编号: 778878
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)c2cc(n3nc(cc3C)C)ccc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C21H28N4O2/c1-5-6-10-19-21(27)23(4)11-12-24(19)20(26)17-8-7-9-18(14-17)25-16(3)13-15(2)22-25/h7-9,13-14,19H,5-6,10-12H2,1-4H3
• InChIKey: ADSYTZRPOWVYLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-1-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.088985
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6139662
• LogD (pH = 7.4): 2.6152635
• Log P: 2.6152802
• 摩尔折射率: 106.9838 cm^3
• 极化性: 40.814022 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.83
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5