4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 858558
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C(C(=O)N(CC1)c1ccc(cc1)OC)C
• Canonical SMILES: CCc1nn(c(c1CN1CCN(C(=O)C1C)c1ccc(cc1)OC)Cl)C
• InChI: InChI=1S/C19H25ClN4O2/c1-5-17-16(18(20)22(3)21-17)12-23-10-11-24(19(25)13(23)2)14-6-8-15(26-4)9-7-14/h6-9,13H,5,10-12H2,1-4H3
• InChIKey: CFBICXKCAFJOOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.566917
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.355659
• LogD (pH = 7.4): 2.5070674
• Log P: 2.5093832
• 摩尔折射率: 113.9943 cm^3
• 极化性: 39.571636 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.31
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5