N-{4-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-3-methylphenyl}acetamide

• ChemBase编号: 654562
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(N1CCC(c2c(cn[nH]2)CC)CC1)c1c(cc(NC(=O)C)cc1)C
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1ccc(cc1C)NC(=O)C
• InChI: InChI=1S/C20H26N4O2/c1-4-15-12-21-23-19(15)16-7-9-24(10-8-16)20(26)18-6-5-17(11-13(18)2)22-14(3)25/h5-6,11-12,16H,4,7-10H2,1-3H3,(H,21,23)(H,22,25)
• InChIKey: ZQQGNANJGIDUJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-3-methylphenyl}acetamide
• IUPAC传统名: N-{4-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-3-methylphenyl}acetamide
• 别名: N-(4-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.752194
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3976429
• LogD (pH = 7.4): 2.3977787
• Log P: 2.3977807
• 摩尔折射率: 104.9037 cm^3
• 极化性: 38.293575 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.35
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4