4-phenyl-1-(3-propyl-1H-pyrazole-5-carbonyl)piperidine-4-carbonitrile

• ChemBase编号: 552569
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(C(=O)N2CCC(C#N)(CC2)c2ccccc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC(CC1)(C#N)c1ccccc1
• InChI: InChI=1S/C19H22N4O/c1-2-6-16-13-17(22-21-16)18(24)23-11-9-19(14-20,10-12-23)15-7-4-3-5-8-15/h3-5,7-8,13H,2,6,9-12H2,1H3,(H,21,22)
• InChIKey: ZQQZRPNTAKTJFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.6
• 极化表面积: 72.78 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.09

JChem

• 摩尔折射率: 94.2713 cm^3
• 极化性: 35.173992 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
• Acid pKa: 9.769022
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5926309
• LogD (pH = 7.4): 2.590967
• Log P: 2.5927758