methyl (2S)-2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-3-(4-hydroxyphenyl)propanoate

• ChemBase编号: 487215
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN[C@H](C(=O)OC)Cc1ccc(cc1)O
• Canonical SMILES: COC(=O)[C@H](Cc1ccc(cc1)O)NCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C20H20FN3O3/c1-27-20(26)18(10-13-2-8-17(25)9-3-13)22-11-15-12-23-24-19(15)14-4-6-16(21)7-5-14/h2-9,12,18,22,25H,10-11H2,1H3,(H,23,24)/t18-/m0/s1
• InChIKey: ZJUIURLWQUJVOM-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-3-(4-hydroxyphenyl)propanoate
• IUPAC传统名: methyl (2S)-2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-3-(4-hydroxyphenyl)propanoate
• 别名: methyl (2S)-2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-3-(4-hydroxyphenyl)propanoate

理论计算性质

JChem

• Acid pKa: 9.504076
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9233093
• LogD (pH = 7.4): 3.5358655
• Log P: 3.556959
• 摩尔折射率: 99.9215 cm^3
• 极化性: 39.425285 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.84
• LOG S: -2.73
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 8