methyl (2S)-1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 698731
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1cn(nc1c1cccc(c1)OC)c1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-28-20-11-6-8-17(14-20)22-18(15-25-13-7-12-21(25)23(27)29-2)16-26(24-22)19-9-4-3-5-10-19/h3-6,8-11,14,16,21H,7,12-13,15H2,1-2H3/t21-/m0/s1
• InChIKey: HMIJFGSACHNZPM-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-L-prolinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7183106
• LogD (pH = 7.4): 4.0017767
• Log P: 4.1174965
• 摩尔折射率: 112.3298 cm^3
• 极化性: 45.35065 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.41
• LOG S: -4.01
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5