2-(4-chloro-1H-pyrazol-1-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 727978
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: N1(C(=O)Cn2ncc(c2)Cl)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: Clc1cnn(c1)CC(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C17H21ClN4O/c1-13-5-3-4-6-16(13)20-7-8-22(14(2)10-20)17(23)12-21-11-15(18)9-19-21/h3-6,9,11,14H,7-8,10,12H2,1-2H3
• InChIKey: DTMPZULNRJGKEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-1H-pyrazol-1-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-chloropyrazol-1-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethanone
• 别名: 1-[(4-chloro-1H-pyrazol-1-yl)acetyl]-2-methyl-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.78328
• LogD (pH = 7.4): 2.7916715
• Log P: 2.7917795
• 摩尔折射率: 103.475 cm^3
• 极化性: 34.913918 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.12
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3