4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]butan-1-one

• ChemBase编号: 490593
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1n(c(cc1C)C)CCCC(=O)N1C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: Cc1cc(n(n1)CCCC(=O)N1CCN(CC1C)c1ccccc1C)C
• InChI: InChI=1S/C21H30N4O/c1-16-8-5-6-9-20(16)23-12-13-24(19(4)15-23)21(26)10-7-11-25-18(3)14-17(2)22-25/h5-6,8-9,14,19H,7,10-13,15H2,1-4H3
• InChIKey: ORSRHMFLUOXPKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]butan-1-one
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]butan-1-one
• 别名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-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): 3.0327883
• LogD (pH = 7.4): 3.0441937
• Log P: 3.0443404
• 摩尔折射率: 117.8658 cm^3
• 极化性: 40.21369 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.59
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5