2-(2-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]formamido}ethyl)-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 489104
• 分子式: C17H15FN4O3S
• 平均质量: 374.3894032
• 单一同位素质量: 374.08488958
• SMILES: c1(c(nc(s1)CCNC(=O)c1c(n[nH]c1)c1cc(F)ccc1)C)C(=O)O
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C17H15FN4O3S/c1-9-15(17(24)25)26-13(21-9)5-6-19-16(23)12-8-20-22-14(12)10-3-2-4-11(18)7-10/h2-4,7-8H,5-6H2,1H3,(H,19,23)(H,20,22)(H,24,25)
• InChIKey: SIUPJHFCWRMIJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.93
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3
• Log P: 2.34

JChem

• 摩尔折射率: 94.1803 cm^3
• 极化性: 35.84988 Å^3
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.050881
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.2831177
• LogD (pH = 7.4): -1.3293911
• Log P: 2.0277193