2-methyl-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4-(2-methylphenyl)piperazine

• ChemBase编号: 652312
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCN(CC1C)c1ccccc1C)C
• InChI: InChI=1S/C20H28N4O/c1-5-8-17-13-19(22(4)21-17)20(25)24-12-11-23(14-16(24)3)18-10-7-6-9-15(18)2/h6-7,9-10,13,16H,5,8,11-12,14H2,1-4H3
• InChIKey: VGBVLKABVSRCPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4-(2-methylphenyl)piperazine
• IUPAC传统名: 2-methyl-1-(2-methyl-5-propylpyrazole-3-carbonyl)-4-(2-methylphenyl)piperazine
• 别名: 2-methyl-4-(2-methylphenyl)-1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5552695
• LogD (pH = 7.4): 3.5637019
• Log P: 3.5638103
• 摩尔折射率: 113.5387 cm^3
• 极化性: 38.158596 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: 1.86
• LOG S: -3.27
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4