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

• ChemBase编号: 757002
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCN(C(=O)C1)Cc1ccc(cc1)C)Cl)C
• InChI: InChI=1S/C19H25ClN4O/c1-4-17-16(19(20)22(3)21-17)12-23-9-10-24(18(25)13-23)11-15-7-5-14(2)6-8-15/h5-8H,4,9-13H2,1-3H3
• InChIKey: KORTWYHEJUACFZ-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-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5333474
• LogD (pH = 7.4): 2.6760666
• Log P: 2.6782265
• 摩尔折射率: 112.9134 cm^3
• 极化性: 38.814693 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: 2.88
• LOG S: -4.29
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5