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

• ChemBase编号: 446337
• 分子式: C23H24F2N4O
• 平均质量: 410.4596664
• 单一同位素质量: 410.19181785
• SMILES: n1(nc(c(c1)CN1CC(C(=O)N)CCC1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C23H24F2N4O/c1-15-5-2-3-7-19(15)22-17(13-28-10-4-6-16(12-28)23(26)30)14-29(27-22)21-9-8-18(24)11-20(21)25/h2-3,5,7-9,11,14,16H,4,6,10,12-13H2,1H3,(H2,26,30)
• InChIKey: AVIXWNUGZDCXHI-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-3-carboxamide
• IUPAC传统名: 1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: 1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.723112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.089807
• LogD (pH = 7.4): 2.7141807
• Log P: 4.2544374
• 摩尔折射率: 113.2507 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: 4.25
• LOG S: -3.84
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5