1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 860790
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: n1(nc(c(c1)CN1CC(C(=O)N)CCC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C24H28N4O/c1-17-10-11-18(2)22(13-17)28-16-21(23(26-28)19-7-4-3-5-8-19)15-27-12-6-9-20(14-27)24(25)29/h3-5,7-8,10-11,13,16,20H,6,9,12,14-15H2,1-2H3,(H2,25,29)
• InChIKey: NHQOZIPCAIIMKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: 1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.201815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2333038
• LogD (pH = 7.4): 2.7759686
• Log P: 4.4824553
• 摩尔折射率: 117.8591 cm^3
• 极化性: 46.855003 Å^3

Provided by Chembridge

• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 4.5
• LOG S: -3.97