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

• ChemBase编号: 613969
• 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)CN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C24H28N4O/c1-17-8-10-22(11-9-17)28-16-21(15-27-12-4-7-20(14-27)24(25)29)23(26-28)19-6-3-5-18(2)13-19/h3,5-6,8-11,13,16,20H,4,7,12,14-15H2,1-2H3,(H2,25,29)
• InChIKey: FLOVSWWNDZYYNW-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-3-carboxamide
• IUPAC传统名: 1-{[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: 1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.204617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.230298
• LogD (pH = 7.4): 2.7693543
• Log P: 4.4824553
• 摩尔折射率: 117.8591 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: 4.5
• LOG S: -4.06
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5