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

• ChemBase编号: 404695
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C
• InChI: InChI=1S/C23H25FN4O/c1-16-4-10-21(11-5-16)28-15-19(14-27-12-2-3-18(13-27)23(25)29)22(26-28)17-6-8-20(24)9-7-17/h4-11,15,18H,2-3,12-14H2,1H3,(H2,25,29)
• InChIKey: GOHJNTXGIYMGSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.03588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9359957
• LogD (pH = 7.4): 2.551458
• Log P: 4.111736
• 摩尔折射率: 113.0343 cm^3
• 极化性: 44.671047 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: 4.18
• LOG S: -3.95
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5