1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-2-carboxamide

• ChemBase编号: 773181
• 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)CN1C(C(=O)N)CCCC1
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CN1CCCCC1C(=O)N)c1ccc(cc1)C
• InChI: InChI=1S/C24H28N4O/c1-17-9-11-21(12-10-17)28-16-20(15-27-13-4-3-8-22(27)24(25)29)23(26-28)19-7-5-6-18(2)14-19/h5-7,9-12,14,16,22H,3-4,8,13,15H2,1-2H3,(H2,25,29)
• InChIKey: TUZKAGXGXGMRQB-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-2-carboxamide
• IUPAC传统名: 1-{[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}piperidine-2-carboxamide
• 别名: 1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.004467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7803643
• LogD (pH = 7.4): 4.4267755
• Log P: 4.7937427
• 摩尔折射率: 117.6031 cm^3
• 极化性: 46.85385 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: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -5.18
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5