2-methyl-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(2-methylphenyl)piperazine

• ChemBase编号: 636607
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCN(CC1C)c1ccccc1C)C)C
• InChI: InChI=1S/C21H30N4O/c1-15(2)12-18-13-20(23(5)22-18)21(26)25-11-10-24(14-17(25)4)19-9-7-6-8-16(19)3/h6-9,13,15,17H,10-12,14H2,1-5H3
• InChIKey: NFPHBHGXMFHPJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(2-methylphenyl)piperazine
• IUPAC传统名: 2-methyl-1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-(2-methylphenyl)piperazine
• 别名: 1-[(3-isobutyl-1-methyl-1H-pyrazol-5-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): 3.842293
• LogD (pH = 7.4): 3.850721
• Log P: 3.8508294
• 摩尔折射率: 118.0873 cm^3
• 极化性: 40.00076 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.67
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4