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

• ChemBase编号: 688686
• 分子式: C23H24FN3O3
• 平均质量: 409.4533632
• 单一同位素质量: 409.18016986
• SMILES: n1(nc(c(c1)CN1[C@H](C(=O)OC)CCC1)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1cn(nc1c1ccc(cc1)OC)c1ccccc1F
• InChI: InChI=1S/C23H24FN3O3/c1-29-18-11-9-16(10-12-18)22-17(14-26-13-5-8-21(26)23(28)30-2)15-27(25-22)20-7-4-3-6-19(20)24/h3-4,6-7,9-12,15,21H,5,8,13-14H2,1-2H3/t21-/m0/s1
• InChIKey: HCUDQIBUWHLRQW-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-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): 2.9388282
• LogD (pH = 7.4): 4.162305
• Log P: 4.2601986
• 摩尔折射率: 112.5462 cm^3
• 极化性: 44.972878 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: 4.73
• LOG S: -4.35
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5