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

• ChemBase编号: 855082
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN[C@H](C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C19H18FN3O2/c1-25-19(24)18(13-5-3-2-4-6-13)21-11-15-12-22-23-17(15)14-7-9-16(20)10-8-14/h2-10,12,18,21H,11H2,1H3,(H,22,23)/t18-/m0/s1
• InChIKey: CQVLBWLCWFMVAD-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)-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-2-phenylacetate
• 别名: methyl (2S)-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)(phenyl)acetate

理论计算性质

JChem

• Acid pKa: 14.503279
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.372224
• LogD (pH = 7.4): 3.5686834
• Log P: 3.571863
• 摩尔折射率: 93.1856 cm^3
• 极化性: 36.97373 Å^3
• 极化表面积: 67.01 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: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -2.95
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7