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

• ChemBase编号: 837353
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)F)CN1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1c[nH]nc1c1ccc(c(c1)F)OC
• InChI: InChI=1S/C17H20FN3O3/c1-23-15-6-5-11(8-13(15)18)16-12(9-19-20-16)10-21-7-3-4-14(21)17(22)24-2/h5-6,8-9,14H,3-4,7,10H2,1-2H3,(H,19,20)/t14-/m0/s1
• InChIKey: LTLSYVHNKGFDTR-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 34.71724 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.471577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2344254
• LogD (pH = 7.4): 2.3960142
• Log P: 2.478564
• 摩尔折射率: 87.8719 cm^3

Provided by Chembridge

• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.55