(2S)-1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 574931
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1(nc(c(c1)CN1[C@H](C(=O)N)CCC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C23H26N4O/c1-16-10-11-17(2)21(13-16)27-15-19(14-26-12-6-9-20(26)23(24)28)22(25-27)18-7-4-3-5-8-18/h3-5,7-8,10-11,13,15,20H,6,9,12,14H2,1-2H3,(H2,24,28)/t20-/m0/s1
• InChIKey: ZNDTXGGACRVTHB-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.960636
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.225974
• LogD (pH = 7.4): 3.9129739
• Log P: 4.349174
• 摩尔折射率: 113.0021 cm^3
• 极化性: 45.008244 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: 4.29
• LOG S: -4.52
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5