1-(4-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}phenyl)ethan-1-one

• ChemBase编号: 750261
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2ccc(C(=O)C)cc2)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C24H25N3O2/c1-16-4-3-5-21(14-16)22-15-25-26-23(22)19-10-12-27(13-11-19)24(29)20-8-6-18(7-9-20)17(2)28/h3-9,14-15,19H,10-13H2,1-2H3,(H,25,26)
• InChIKey: GECHTIRPCNCWAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}phenyl)ethanone
• 别名: 1-[4-({4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.278457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4068866
• LogD (pH = 7.4): 3.4069521
• Log P: 3.406953
• 摩尔折射率: 115.9375 cm^3
• 极化性: 44.505398 Å^3
• 极化表面积: 66.06 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: 1
• Log P: 3.37
• LOG S: -4.9
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4