3-(4-fluorophenyl)-2-{[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}propanoic acid

• ChemBase编号: 495041
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NC(C(=O)O)Cc1ccc(F)cc1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)NC(C(=O)O)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C18H22FN3O3/c1-11(2)8-14-10-16(22(3)21-14)17(23)20-15(18(24)25)9-12-4-6-13(19)7-5-12/h4-7,10-11,15H,8-9H2,1-3H3,(H,20,23)(H,24,25)
• InChIKey: ZFLLRPYNLMMFBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-2-{[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}propanoic acid
• IUPAC传统名: 3-(4-fluorophenyl)-2-{[2-methyl-5-(2-methylpropyl)pyrazol-3-yl]formamido}propanoic acid
• 别名: 4-fluoro-N-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]phenylalanine

理论计算性质

JChem

• Acid pKa: 3.4885125
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7884451
• LogD (pH = 7.4): -0.57813555
• Log P: 2.6491985
• 摩尔折射率: 102.5959 cm^3
• 极化性: 34.39051 Å^3
• 极化表面积: 84.22 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: 2.01
• LOG S: -3.45
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7