3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]-1-(1H-pyrrole-2-carbonyl)piperidine

• ChemBase编号: 345629
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)c2[nH]ccc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C20H22N4O/c1-14-6-8-15(9-7-14)17-12-22-23-19(17)16-4-3-11-24(13-16)20(25)18-5-2-10-21-18/h2,5-10,12,16,21H,3-4,11,13H2,1H3,(H,22,23)
• InChIKey: FCYADWIFFSMELI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]-1-(1H-pyrrole-2-carbonyl)piperidine
• IUPAC传统名: 3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]-1-(1H-pyrrole-2-carbonyl)piperidine
• 别名: 3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]-1-(1H-pyrrol-2-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 13.671515
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8906813
• LogD (pH = 7.4): 2.8907466
• Log P: 2.8907475
• 摩尔折射率: 100.0722 cm^3
• 极化性: 38.480625 Å^3
• 极化表面积: 64.78 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: 2
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.06
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3