1-(5-{4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl}-1H-pyrazol-3-yl)ethan-1-one

• ChemBase编号: 669416
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)C(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C17H19ClN4O2/c1-12(23)15-10-16(20-19-15)17(24)22-8-6-21(7-9-22)11-13-2-4-14(18)5-3-13/h2-5,10H,6-9,11H2,1H3,(H,19,20)
• InChIKey: UDSSHOLOFHJSQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl}-1H-pyrazol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl}-1H-pyrazol-3-yl)ethanone
• 别名: 1-(5-{[4-(4-chlorobenzyl)-1-piperazinyl]carbonyl}-1H-pyrazol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 7.836772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4378653
• LogD (pH = 7.4): 1.4800941
• Log P: 1.6145586
• 摩尔折射率: 93.993 cm^3
• 极化性: 35.218918 Å^3
• 极化表面积: 69.3 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: 4
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.95
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4