2-{[4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methyl}benzonitrile

• ChemBase编号: 616779
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCN(Cc2c(C#N)cccc2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCN(CC1)Cc1ccccc1C#N)C
• InChI: InChI=1S/C20H25N5O/c1-3-6-18-13-19(23(2)22-18)20(26)25-11-9-24(10-12-25)15-17-8-5-4-7-16(17)14-21/h4-5,7-8,13H,3,6,9-12,15H2,1-2H3
• InChIKey: HSRRDGVXNJXIRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[4-(2-methyl-5-propylpyrazole-3-carbonyl)piperazin-1-yl]methyl}benzonitrile
• 别名: 2-({4-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-1-piperazinyl}methyl)benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0185575
• LogD (pH = 7.4): 2.317737
• Log P: 2.323263
• 摩尔折射率: 113.9144 cm^3
• 极化性: 38.607838 Å^3
• 极化表面积: 65.16 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: 4
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.54
• 极化表面积: 65.16 Å^2
• 可自由旋转的化学键: 5