3-(4-fluorophenyl)-2-{[3-(1H-pyrazol-1-yl)phenyl]formamido}propanoic acid

• ChemBase编号: 668618
• 分子式: C19H16FN3O3
• 平均质量: 353.3470432
• 单一同位素质量: 353.11756961
• SMILES: n1(nccc1)c1cc(C(=O)NC(C(=O)O)Cc2ccc(F)cc2)ccc1
• Canonical SMILES: OC(=O)C(NC(=O)c1cccc(c1)n1cccn1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H16FN3O3/c20-15-7-5-13(6-8-15)11-17(19(25)26)22-18(24)14-3-1-4-16(12-14)23-10-2-9-21-23/h1-10,12,17H,11H2,(H,22,24)(H,25,26)
• InChIKey: UFEOIUDFBMPLLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-2-{[3-(1H-pyrazol-1-yl)phenyl]formamido}propanoic acid
• IUPAC传统名: 3-(4-fluorophenyl)-2-{[3-(pyrazol-1-yl)phenyl]formamido}propanoic acid
• 别名: 4-fluoro-N-[3-(1H-pyrazol-1-yl)benzoyl]phenylalanine

理论计算性质

JChem

• Acid pKa: 3.5511441
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0282785
• LogD (pH = 7.4): -0.3830976
• Log P: 2.8493443
• 摩尔折射率: 93.8087 cm^3
• 极化性: 35.554996 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.73
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6