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

• ChemBase编号: 862763
• 分子式: C23H24F2N4O
• 平均质量: 410.4596664
• 单一同位素质量: 410.19181785
• SMILES: n1(nc(c(c1)CN1CCC(C(=O)N)CC1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C23H24F2N4O/c1-15-4-2-3-5-19(15)22-17(13-28-10-8-16(9-11-28)23(26)30)14-29(27-22)21-7-6-18(24)12-20(21)25/h2-7,12,14,16H,8-11,13H2,1H3,(H2,26,30)
• InChIKey: ALZOPBHNKVZVCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}piperidine-4-carboxamide
• 别名: 1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.227734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0554404
• LogD (pH = 7.4): 2.7530208
• Log P: 4.0985303
• 摩尔折射率: 113.4047 cm^3
• 极化性: 44.313755 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: 3.33
• LOG S: -4.01
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5