1-(2-chlorophenyl)-5-methyl-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-2-one

• ChemBase编号: 673791
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: N1(C(=O)CN(Cc2c(n(nc2)CCC)C)C(C1)C)c1c(Cl)cccc1
• Canonical SMILES: CCCn1ncc(c1C)CN1CC(=O)N(CC1C)c1ccccc1Cl
• InChI: InChI=1S/C19H25ClN4O/c1-4-9-24-15(3)16(10-21-24)12-22-13-19(25)23(11-14(22)2)18-8-6-5-7-17(18)20/h5-8,10,14H,4,9,11-13H2,1-3H3
• InChIKey: JVXKHWUWIFJKHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-5-methyl-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-(2-chlorophenyl)-5-methyl-4-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-one
• 别名: 1-(2-chlorophenyl)-5-methyl-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.491375
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.895348
• LogD (pH = 7.4): 3.0445642
• Log P: 3.0468404
• 摩尔折射率: 112.6588 cm^3
• 极化性: 38.856434 Å^3
• 极化表面积: 41.37 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: 3.3
• LOG S: -4.65
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5