N-[(3S)-1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 591369
• 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)CN1C[C@@H](NC(=O)C)CC1
• Canonical SMILES: CC(=O)N[C@H]1CCN(C1)Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C
• InChI: InChI=1S/C23H25FN4O/c1-16-3-9-22(10-4-16)28-14-19(13-27-12-11-21(15-27)25-17(2)29)23(26-28)18-5-7-20(24)8-6-18/h3-10,14,21H,11-13,15H2,1-2H3,(H,25,29)/t21-/m0/s1
• InChIKey: ASVKWCOLCSOXFU-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S)-1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}pyrrolidin-3-yl]acetamide
• 别名: N-((3S)-1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.487197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1426847
• LogD (pH = 7.4): 2.9117723
• Log P: 3.6597247
• 摩尔折射率: 112.9444 cm^3
• 极化性: 44.671047 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.49
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5