1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 747562
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C20H28N4O/c1-15-6-5-7-19(12-15)13-22-8-10-23(11-9-22)20(25)14-24-18(4)16(2)17(3)21-24/h5-7,12H,8-11,13-14H2,1-4H3
• InChIKey: WSHCDJYZXITDLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-2-(trimethylpyrazol-1-yl)ethanone
• 别名: 1-(3-methylbenzyl)-4-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8570432
• LogD (pH = 7.4): 2.2778728
• Log P: 2.4488657
• 摩尔折射率: 113.1479 cm^3
• 极化性: 38.678226 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: 3.09
• LOG S: -4.32
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4