(2S)-2-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]formamido}-3,3-dimethylbutanoic acid

• ChemBase编号: 411524
• 分子式: C16H18FN3O3
• 平均质量: 319.3308232
• 单一同位素质量: 319.13321967
• SMILES: c1(C(=O)N[C@H](C(=O)O)C(C)(C)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: OC(=O)[C@H](C(C)(C)C)NC(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C16H18FN3O3/c1-16(2,3)13(15(22)23)19-14(21)11-8-18-20-12(11)9-5-4-6-10(17)7-9/h4-8,13H,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t13-/m1/s1
• InChIKey: KMFQMMCHAVGQRA-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]formamido}-3,3-dimethylbutanoic acid
• IUPAC传统名: (2S)-2-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]formamido}-3,3-dimethylbutanoic acid
• 别名: N-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-3-methyl-L-valine

理论计算性质

JChem

• Acid pKa: 3.7451644
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.082865
• LogD (pH = 7.4): -0.4499126
• Log P: 2.8397675
• 摩尔折射率: 82.6733 cm^3
• 极化性: 32.18078 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.03
• LOG S: -3.26
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 5