1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-4-[(3-methylphenyl)methyl]piperazine

• ChemBase编号: 823024
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C17H21ClN4O/c1-13-4-3-5-14(10-13)11-21-6-8-22(9-7-21)17(23)16-15(18)12-20(2)19-16/h3-5,10,12H,6-9,11H2,1-2H3
• InChIKey: JNPVECVEQLEEHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-4-[(3-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-[(3-methylphenyl)methyl]piperazine
• 别名: 1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-4-(3-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5070252
• LogD (pH = 7.4): 2.6871438
• Log P: 2.7740073
• 摩尔折射率: 103.9699 cm^3
• 极化性: 35.021282 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: 3
• 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