1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 606341
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: n1(CC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)nccc1C
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)C(=O)Cn1nccc1C
• InChI: InChI=1S/C17H21ClN4O/c1-14-6-7-19-22(14)13-17(23)21-10-8-20(9-11-21)12-15-2-4-16(18)5-3-15/h2-7H,8-13H2,1H3
• InChIKey: SFSBQKKSZITGIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-(5-methylpyrazol-1-yl)ethanone
• 别名: 1-(4-chlorobenzyl)-4-[(5-methyl-1H-pyrazol-1-yl)acetyl]piperazine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.3
• LOG S: -3.59
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3

JChem

• LogD (pH = 5.5): 1.2319158
• LogD (pH = 7.4): 1.875439
• Log P: 1.8946974
• 摩尔折射率: 103.2788 cm^3
• 极化性: 35.25515 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
• 质子受体: 3
• 质子供体: 0