2-methyl-4-(2-methylphenyl)-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperazine

• ChemBase编号: 388250
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)cn(nc1)C(C)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1cnn(c1)C(C)C)c1ccccc1C
• InChI: InChI=1S/C19H26N4O/c1-14(2)23-13-17(11-20-23)19(24)22-10-9-21(12-16(22)4)18-8-6-5-7-15(18)3/h5-8,11,13-14,16H,9-10,12H2,1-4H3
• InChIKey: DYHFKVLYBCKPLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(2-methylphenyl)-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperazine
• IUPAC传统名: 1-(1-isopropylpyrazole-4-carbonyl)-2-methyl-4-(2-methylphenyl)piperazine
• 别名: 1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-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): 3.1322508
• LogD (pH = 7.4): 3.1406097
• Log P: 3.1407175
• 摩尔折射率: 109.0092 cm^3
• 极化性: 36.395542 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: 1.84
• LOG S: -3.15
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3