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

• ChemBase编号: 790651
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(=O)CCCn2nccc2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)CCCn1cccn1)c1ccccc1C
• InChI: InChI=1S/C19H26N4O/c1-16-7-3-4-8-18(16)21-13-14-23(17(2)15-21)19(24)9-5-11-22-12-6-10-20-22/h3-4,6-8,10,12,17H,5,9,11,13-15H2,1-2H3
• InChIKey: WNGGOLJBVZISJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-4-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-4-(pyrazol-1-yl)butan-1-one
• 别名: 2-methyl-4-(2-methylphenyl)-1-[4-(1H-pyrazol-1-yl)butanoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.704782
• LogD (pH = 7.4): 2.7132993
• Log P: 2.713409
• 摩尔折射率: 108.1246 cm^3
• 极化性: 36.688618 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: 2.36
• LOG S: -3.6
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5