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

• ChemBase编号: 498663
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(C(=O)N2CCC(C#N)(CC2)c2ccccc2)[nH]nc(c1)CC(C)C
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1[nH]nc(c1)CC(C)C)c1ccccc1
• InChI: InChI=1S/C20H24N4O/c1-15(2)12-17-13-18(23-22-17)19(25)24-10-8-20(14-21,9-11-24)16-6-4-3-5-7-16/h3-7,13,15H,8-12H2,1-2H3,(H,22,23)
• InChIKey: JSLDLLIFVJXLPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.753138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8796556
• LogD (pH = 7.4): 2.877919
• Log P: 2.8797948
• 摩尔折射率: 98.8199 cm^3
• 极化性: 37.014877 Å^3
• 极化表面积: 72.78 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: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.49
• 极化表面积: 72.78 Å^2
• 可自由旋转的化学键: 4