(2S)-1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 679363
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1[C@H](C(=O)N)CCC1
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CN1CCC[C@H]1C(=O)N)c1ccc(cc1)C
• InChI: InChI=1S/C23H26N4O/c1-16-8-10-20(11-9-16)27-15-19(14-26-12-4-7-21(26)23(24)28)22(25-27)18-6-3-5-17(2)13-18/h3,5-6,8-11,13,15,21H,4,7,12,14H2,1-2H3,(H2,24,28)/t21-/m0/s1
• InChIKey: YQPXDWYPRUGPPM-NRFANRHFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.96171
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2192264
• LogD (pH = 7.4): 3.908466
• Log P: 4.349174
• 摩尔折射率: 113.0021 cm^3
• 极化性: 45.0071 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: -4.74
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5