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

• ChemBase编号: 551400
• 分子式: C20H25ClN4O2
• 平均质量: 388.8911
• 单一同位素质量: 388.16660374
• SMILES: c1(C(=O)N2CC(=O)N(CC2CCCC)c2cc(ccc2)C)n(ncc1Cl)C
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)c1c(Cl)cnn1C)c1cccc(c1)C
• InChI: InChI=1S/C20H25ClN4O2/c1-4-5-8-16-12-24(15-9-6-7-14(2)10-15)18(26)13-25(16)20(27)19-17(21)11-22-23(19)3/h6-7,9-11,16H,4-5,8,12-13H2,1-3H3
• InChIKey: YLRVSFRNOXPFIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.277875
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1696246
• LogD (pH = 7.4): 3.1696265
• Log P: 3.1696265
• 摩尔折射率: 117.2103 cm^3
• 极化性: 40.238537 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: 2.91
• LOG S: -4.52
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5