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

• ChemBase编号: 430930
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C23H25N3O3/c1-25-15-18(16-26-14-6-9-21(26)23(27)28-2)22(24-25)17-10-12-20(13-11-17)29-19-7-4-3-5-8-19/h3-5,7-8,10-13,15,21H,6,9,14,16H2,1-2H3/t21-/m0/s1
• InChIKey: LDWWVGALNJHWHJ-NRFANRHFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7308843
• LogD (pH = 7.4): 4.0048337
• Log P: 4.1174965
• 摩尔折射率: 122.6491 cm^3
• 极化性: 44.633133 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: 4.58
• LOG S: -4.21
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6