4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-(3,5-dimethylphenyl)piperazin-2-one

• ChemBase编号: 558501
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CC(=O)N(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C20H26N4O/c1-14-8-15(2)10-18(9-14)24-7-6-23(13-19(24)25)12-17-11-21-22(3)20(17)16-4-5-16/h8-11,16H,4-7,12-13H2,1-3H3
• InChIKey: BXNDFWBPWREGRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-(3,5-dimethylphenyl)piperazin-2-one
• IUPAC传统名: 4-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-1-(3,5-dimethylphenyl)piperazin-2-one
• 别名: 4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-(3,5-dimethylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.532236
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.120848
• LogD (pH = 7.4): 2.5867143
• Log P: 2.5975025
• 摩尔折射率: 111.4384 cm^3
• 极化性: 37.933918 Å^3
• 极化表面积: 41.37 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: 2.55
• LOG S: -3.85
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4