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

• ChemBase编号: 650296
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: n1(nc(c(c1)CN1CCC(C(=O)N)CC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: NC(=O)C1CCN(CC1)Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C24H28N4O/c1-17-8-9-18(2)22(14-17)28-16-21(23(26-28)19-6-4-3-5-7-19)15-27-12-10-20(11-13-27)24(25)29/h3-9,14,16,20H,10-13,15H2,1-2H3,(H2,25,29)
• InChIKey: ODQTVAKTMDQFOX-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-4-carboxamide
• IUPAC传统名: 1-{[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}piperidine-4-carboxamide
• 别名: 1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-4-piperidinecarboxamide

理论计算性质

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: 3.58
• LOG S: -4.08

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.229065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1854854
• LogD (pH = 7.4): 2.8273172
• Log P: 4.3265476
• 摩尔折射率: 118.0131 cm^3
• 极化性: 46.855003 Å^3
• 极化表面积: 64.15 Å^2