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

• ChemBase编号: 573048
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(=O)CN(Cc2cn(nc2)CC)CC1)Cc1cc(cc(c1)C)C
• Canonical SMILES: CCn1ncc(c1)CN1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C19H26N4O/c1-4-23-13-18(10-20-23)11-21-5-6-22(19(24)14-21)12-17-8-15(2)7-16(3)9-17/h7-10,13H,4-6,11-12,14H2,1-3H3
• InChIKey: HKQBEGBCVJPSSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-[(1-ethylpyrazol-4-yl)methyl]piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-[(1-ethyl-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): 2.0461044
• LogD (pH = 7.4): 2.390733
• Log P: 2.3974943
• 摩尔折射率: 108.6789 cm^3
• 极化性: 36.9117 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: 1.98
• LOG S: -3.27
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5