1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-methylpiperidine-4-carbonitrile

• ChemBase编号: 534538
• 分子式: C15H24N4
• 平均质量: 260.37786
• 单一同位素质量: 260.20009679
• SMILES: c1([nH]nc(c1)CN1CCC(C#N)(CC1)C)C(C)(C)C
• Canonical SMILES: N#CC1(C)CCN(CC1)Cc1cc([nH]n1)C(C)(C)C
• InChI: InChI=1S/C15H24N4/c1-14(2,3)13-9-12(17-18-13)10-19-7-5-15(4,11-16)6-8-19/h9H,5-8,10H2,1-4H3,(H,17,18)
• InChIKey: OQULURGRLXSIGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-methylpiperidine-4-carbonitrile
• IUPAC传统名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-methylpiperidine-4-carbonitrile
• 别名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-methylpiperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.915063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3286326
• LogD (pH = 7.4): 2.3896892
• Log P: 2.4524298
• 摩尔折射率: 78.1715 cm^3
• 极化性: 29.791845 Å^3
• 极化表面积: 55.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -1.99
• 极化表面积: 55.71 Å^2
• 可自由旋转的化学键: 3