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

• ChemBase编号: 818080
• 分子式: C28H36N4O
• 平均质量: 444.61164
• 单一同位素质量: 444.28891179
• SMILES: n1(nc(c(c1)CN1CCC(C(=O)N(CC)CC)CC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C)CC
• InChI: InChI=1S/C28H36N4O/c1-5-31(6-2)28(33)24-14-16-30(17-15-24)19-25-20-32(26-18-21(3)12-13-22(26)4)29-27(25)23-10-8-7-9-11-23/h7-13,18,20,24H,5-6,14-17,19H2,1-4H3
• InChIKey: LHFVGDAVICOPEZ-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}-N,N-diethylpiperidine-4-carboxamide
• IUPAC传统名: 1-{[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}-N,N-diethylpiperidine-4-carboxamide
• 别名: 1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-N,N-diethyl-4-piperidinecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 4.0760365
• Log P: 5.4875154
• 摩尔折射率: 137.3037 cm^3
• 极化性: 54.24221 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4005115

Provided by Chembridge

• Log P: 4.95
• LOG S: -5.52
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0