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

• ChemBase编号: 445931
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C2CNCC2)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C1CNCC1
• InChI: InChI=1S/C20H26N4O/c1-14-3-2-4-16(11-14)18-13-22-23-19(18)15-6-9-24(10-7-15)20(25)17-5-8-21-12-17/h2-4,11,13,15,17,21H,5-10,12H2,1H3,(H,22,23)
• InChIKey: WQRICAIZHCQOQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.289922
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.424543
• LogD (pH = 7.4): -1.0550219
• Log P: 1.8100479
• 摩尔折射率: 100.5408 cm^3
• 极化性: 39.562405 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.6
• LOG S: -3.89
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3