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

• ChemBase编号: 580356
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c(nn(c1)CCC)C)CN1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCN(C(=O)C1)Cc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C21H30N4O/c1-5-6-25-14-20(18(4)22-25)13-23-7-8-24(21(26)15-23)12-19-10-16(2)9-17(3)11-19/h9-11,14H,5-8,12-13,15H2,1-4H3
• InChIKey: TZDOWWCGECJETP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.583046
• LogD (pH = 7.4): 3.0409043
• Log P: 3.0513868
• 摩尔折射率: 117.7944 cm^3
• 极化性: 40.51711 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.33
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6