1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 752483
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: n1(nc(cc1C)C)CC(=O)N1CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H23ClN4O/c1-14-10-15(2)23(20-14)13-18(24)22-8-6-21(7-9-22)12-16-4-3-5-17(19)11-16/h3-5,10-11H,6-9,12-13H2,1-2H3
• InChIKey: ODQYWCLWCHJRSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-(3,5-dimethylpyrazol-1-yl)ethanone
• 别名: 1-(3-chlorobenzyl)-4-[(3,5-dimethyl-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): 1.3304483
• LogD (pH = 7.4): 2.0050232
• Log P: 2.0260675
• 摩尔折射率: 107.8703 cm^3
• 极化性: 37.01518 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: 2.76
• LOG S: -4.09
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4