1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 762347
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C24H28N4O/c1-17-6-8-22(9-7-17)28-16-21(15-27-12-10-19(11-13-27)24(25)29)23(26-28)20-5-3-4-18(2)14-20/h3-9,14,16,19H,10-13,15H2,1-2H3,(H2,25,29)
• InChIKey: QNYDQZPPVYNVRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}piperidine-4-carboxamide
• 别名: 1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.248026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1817377
• LogD (pH = 7.4): 2.8209178
• Log P: 4.3265476
• 摩尔折射率: 118.0131 cm^3
• 极化性: 46.853855 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.39
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5