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

• ChemBase编号: 713774
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C
• InChI: InChI=1S/C23H25FN4O/c1-16-4-2-7-21(12-16)28-15-19(14-27-10-8-17(9-11-27)23(25)29)22(26-28)18-5-3-6-20(24)13-18/h2-7,12-13,15,17H,8-11,14H2,1H3,(H2,25,29)
• InChIKey: LELCCBBAZITPLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.164661
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.904683
• LogD (pH = 7.4): 2.5985246
• Log P: 3.9558282
• 摩尔折射率: 113.1883 cm^3
• 极化性: 44.67588 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: 3.27
• LOG S: -4.2
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5