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

• ChemBase编号: 360007
• 分子式: C18H16FN3O3S
• 平均质量: 373.4013432
• 单一同位素质量: 373.08964061
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NC(CC(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)F)NC(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C18H16FN3O3S/c1-10-2-7-16(26-10)14-8-15(22-21-14)18(25)20-13(9-17(23)24)11-3-5-12(19)6-4-11/h2-8,13H,9H2,1H3,(H,20,25)(H,21,22)(H,23,24)
• InChIKey: LUHOTZQHHDKTEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-3-{[3-(5-methylthiophen-2-yl)-1H-pyrazol-5-yl]formamido}propanoic acid
• IUPAC传统名: 3-(4-fluorophenyl)-3-{[5-(5-methylthiophen-2-yl)-2H-pyrazol-3-yl]formamido}propanoic acid
• 别名: 3-(4-fluorophenyl)-3-({[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}amino)propanoic acid

理论计算性质

JChem

• Acid pKa: 4.593572
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.413415
• LogD (pH = 7.4): 0.6270611
• Log P: 3.36977
• 摩尔折射率: 95.5916 cm^3
• 极化性: 36.70103 Å^3
• 极化表面积: 95.08 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: 3
• Log P: 2.59
• LOG S: -4.13
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 6