1-cyclohexyl-4-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-one

• ChemBase编号: 401039
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1CC(=O)N(CC1)C1CCCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCCC1)Cc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C22H30N4O/c1-16-8-9-18(12-17(16)2)22-19(13-23-24-22)14-25-10-11-26(21(27)15-25)20-6-4-3-5-7-20/h8-9,12-13,20H,3-7,10-11,14-15H2,1-2H3,(H,23,24)
• InChIKey: NQXWNLUEOFELHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-cyclohexyl-4-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-one
• 别名: 1-cyclohexyl-4-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.508099
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1647718
• LogD (pH = 7.4): 3.99195
• Log P: 4.0248833
• 摩尔折射率: 109.8801 cm^3
• 极化性: 43.169678 Å^3
• 极化表面积: 52.23 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: 4.86
• LOG S: -3.82
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4