4-{4-[1-(piperidin-1-yl)ethyl]phenyl}-1H-pyrazole-3-carbonitrile

• ChemBase编号: 457606
• 分子式: C17H20N4
• 平均质量: 280.3675
• 单一同位素质量: 280.16879666
• SMILES: c1(c(n[nH]c1)C#N)c1ccc(C(N2CCCCC2)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1c[nH]nc1C#N)N1CCCCC1
• InChI: InChI=1S/C17H20N4/c1-13(21-9-3-2-4-10-21)14-5-7-15(8-6-14)16-12-19-20-17(16)11-18/h5-8,12-13H,2-4,9-10H2,1H3,(H,19,20)
• InChIKey: CWIYYQSOGMYLST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(piperidin-1-yl)ethyl]phenyl}-1H-pyrazole-3-carbonitrile
• IUPAC传统名: 4-{4-[1-(piperidin-1-yl)ethyl]phenyl}-1H-pyrazole-3-carbonitrile
• 别名: 4-[4-(1-piperidin-1-ylethyl)phenyl]-1H-pyrazole-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.211542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.044756852
• LogD (pH = 7.4): 1.113015
• Log P: 3.3749397
• 摩尔折射率: 85.3347 cm^3
• 极化性: 33.663624 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: 2.59
• LOG S: -2.71
• 极化表面积: 55.71 Å^2
• 可自由旋转的化学键: 3