1-{5-[4-(diphenylmethyl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase编号: 761122
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(=O)C)N1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H24N4O2/c1-17(28)20-16-21(25-24-20)23(29)27-14-12-26(13-15-27)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,16,22H,12-15H2,1H3,(H,24,25)
• InChIKey: OGGQXGKPQNUIHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[4-(diphenylmethyl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}ethan-1-one
• IUPAC传统名: 1-{5-[4-(diphenylmethyl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}ethanone
• 别名: 1-(5-{[4-(diphenylmethyl)-1-piperazinyl]carbonyl}-1H-pyrazol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 7.845778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.012108
• LogD (pH = 7.4): 2.6363373
• Log P: 2.6729538
• 摩尔折射率: 113.471 cm^3
• 极化性: 42.910038 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.71
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5