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

• ChemBase编号: 665180
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1CC(C(=O)N)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1CCCC(C1)C(=O)N)c1ccccc1
• InChI: InChI=1S/C23H25FN4O2/c1-30-19-9-10-20(21(24)12-19)22-17(14-27-11-5-6-16(13-27)23(25)29)15-28(26-22)18-7-3-2-4-8-18/h2-4,7-10,12,15-16H,5-6,11,13-14H2,1H3,(H2,25,29)
• InChIKey: POZAQAYTMBNOHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.408346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5303594
• LogD (pH = 7.4): 2.273644
• Log P: 3.4406428
• 摩尔折射率: 114.4563 cm^3
• 极化性: 45.420067 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -3.45
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 5