1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 494523
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1cc(nn1CC)CC(C)C)c1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-4-26-20(15-19(24-26)14-17(2)3)21(27)25-12-10-22(16-23,11-13-25)18-8-6-5-7-9-18/h5-9,15,17H,4,10-14H2,1-3H3
• InChIKey: RFNSLZGZOVQUCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3601997
• LogD (pH = 7.4): 3.360278
• Log P: 3.3602788
• 摩尔折射率: 118.7845 cm^3
• 极化性: 40.617092 Å^3
• 极化表面积: 61.92 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: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -4.02
• 极化表面积: 61.92 Å^2
• 可自由旋转的化学键: 5